RE: Checkcell or similar

2022-02-18 Thread Radovan Cerny
Dear Matteo,


you may try also the program Fox, which has the Space group Explorer tool


https://fox.vincefn.net/


best regards,


Radovan Cerny
Laboratoire de Cristallographie
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch>
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm



De : rietveld_l-requ...@ill.fr  de la part de 
Joachim Breternitz 
Envoyé : vendredi, 18 février 2022 10:13
À : rietveld_l@ill.fr
Objet : Re: Checkcell or similar


Dear Matteo,

I am not sure if that helps you, but I like to use Jana for this purpose. With 
the preliminary indexation, you start a Le Bail refinement in P1 and then use 
the built-in space group test to find a candidate. - This also accounts for 
different unit cell settings to a certain degree.

However, Jana also allows to change the space group directly and you can easily 
check different space groups. Once you set a different space group, its 
calculated reflections show after the next refinement. If you do not want a 
refinement, you could simply set the number of cycles to zero.

All the Best,
Joachim.

On 18/02/2022 09:01, Bianchini, Matteo (INT) wrote:
Dear all
Thanks for the many replies and suggestions.

I had checked the links at ccp14, none of which works for me (which is why I 
specified I am in Germany :) )
UK - http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/
Canada - http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/
Australia - 
ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lmgp-laugier-bochu/

Matthew’s link works! Thanks! It seems it is the same version of chekcell I 
have. So nothing newer seems to exist. It’s a pity.
I use FullProf a lot, but I don’t think it has something graphical like I am 
looking for. Fox too is very nice, but same issue, tests the space groups but 
does not let you “play” with them and the related extinctions.

I Will keep looking at other softwares, like Jana, see what I find.

Thank you all

Matteo


--
Dr. Matteo Bianchini
BASF scientist - Lab Team Leader
Battery and Electrochemistry Lab - Karlsruhe Institute of Technology
Email: matteo.bianch...@basf.com<mailto:matteo.bianch...@basf.com> / 
matteo.bianch...@kit.edu<mailto:matteo.bianch...@kit.edu>
Office Phone: +49 621 60 44852 (BASF) / +49 721 608 26415 (KIT)
Mobile: +49 170 5644113 Personal: +49 176 74710480

Da: Alan W Hewat 
<mailto:alan.he...@neutronoptics.com>
Inviato: giovedì 17 febbraio 2022 19:57:19
A: fil...@ill.fr<mailto:fil...@ill.fr>
Cc: Bianchini, Matteo (INT)
Oggetto: Re: Checkcell or similar

Thanks Alain.

I also sent my email to Juan. Perhaps FullProf is a bit more than Matteo needs 
for teaching. Your own interactive applications on
https://www.ill.eu/users/support-labs-infrastructure/software-scientific-tools
are more appropriate for that.

There used to be more web based visual crystallography apps, but changing 
technology and rivalry has been the death of many, such as those based on Java.

Bon courage in finding alternatives.

Regards Alan

Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com<mailto:alan.he...@neutronoptics.com>
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat
___


On Thu, 17 Feb 2022, 18:32 filhol, mailto:fil...@ill.eu>> wrote:
Hi Matteo and Alan,

I never used CheckCell but I think that Jaen Laugier is stil reachable at 
mailto:jean.laug...@free.fr>>.
CheckCell was probably developed with an 20 or 30 years old version of Delphi 
Pascal. If you can obtain the source code I have no idea if it would be easy to 
recompile it with a modern version of Delphi Pascal.

May be the FullProf application of Juan Rodriguez-Carvajal 
mailto:rodriguez-carva...@ill.fr>> offers a suitable 
equivalent.

All the best

Alain




On 17 Feb 2022, at 18:06, Alan W Hewat 
mailto:alan.he...@neutronoptics.com>> wrote:

Hi Matteo.

Do you mean the old CHEKCELL 
http://ccp14.cryst.bbk.ac.uk/tutorial/lmgp/chekcellb.htm
I am copying this to colleagues who may be able to help you.

Regards Alan

Dr Alan Hewat, NeutronOptics
Grenoble, FRANCE (from phone)
alan.he...@neutronoptics.com<mailto:alan.he...@neutronoptics.com>
+33.476984168 VAT:FR79499450856
http://NeutronOptics.com/hewat<http://neutronoptics.com/hewat>
___


On Thu, 17 Feb 2022, 15:24 Bianchini, Matteo (INT), 
mailto:matteo.bianch...@kit.edu>> wrote:Dear 
colleagues,

I used in the past the checkcell program.

I have a version more than 10 years old, and cannot find online a more recent 
one (or an

RE: Need FullProf Manual

2021-03-13 Thread Radovan Cerny
Hi Jim,


I think you find everything on


https://www.ill.eu/sites/fullprof/


Best wishes


Radovan


Radovan Cerny
Laboratoire de Cristallographie
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch>
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm



De : rietveld_l-requ...@ill.fr  de la part de Cline, 
James P. Dr. (Fed) 
Envoyé : samedi, 13 mars 2021 15:11
À : Rietveld List (rietveld_l@ill.fr)
Objet : Need FullProf Manual


Hi,



I’m looking for a copy of the technical manual for FullProf.  The link on their 
website doesn’t work.  Can someone send me a copy for the current version (or 
fix the link)?



Thanks!!!



Jim





James P. Cline
Materials Measurement Science Division
National Institute of Standards and Technology
100 Bureau Dr. stop 8370 [ B113 / Bldg 217 ]
Gaithersburg, MD 20899-8523USA
james.cl...@nist.gov<mailto:james.cl...@nist.gov>

https://www.nist.gov/people/james-p-cline
(301) 975 5793


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RE: PRogram Faults

2020-10-23 Thread Radovan Cerny
Dear Susana,

The best is to get into the contact with Montserrat Casa Cabanas

https://cicenergigune.com/en/montserrat-casas-cabanas/presentation

Radovan


Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch>
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr  De la part de Susana 
Conconi
Envoyé : jeudi 22 octobre 2020 20:56
À : rietveld_l-requ...@ill.fr
Objet : PRogram Faults

Dear all

I would like to connect with someone who uses the Faults program  (Fullprof 
suite) to apply it on clay minerals .
Best regards

Susana Conconi
CETMIC (Centro de Tecnologìa de Recursos Minerales y Ceràmica )
M.B. Gonnet
Argentina
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RE: Rietveld

2018-08-17 Thread Radovan Cerny
« Profile refinement » is misleading as with Rietveld method we are refining 
also the crystal structure …

I think that it is too late to change the terminology in the text books. The 
history of science is full of wrong legends. One point of view of the people 
involved in the story is now published in the article, and as Hugo Rietveld 
cannot answer the questions, there is no sense to correct the terminology. 
Maybe, our respective bodies CPD-IUCr and EPDIComm may give a recommendation?

Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch>
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr  De la part de Alan 
Hewat
Envoyé : vendredi 17 août 2018 11:31
À : rietveld_l@ill.fr
Objet : Re: Rietveld

>  ...your responsibility in establishing and approving the legend is quite high
>  Then times to destroy the legend come, and you want to be a part of it too, 
> apparently.

As I get older, I believe less and less in legends. In the IUCr 1999 issue that 
I cited, I should have also mentioned that there is an interesting article on 
p.4 called "The Powder Diffraction 
Handicap<http://ww1.iucr.org/news/v7n4/7-4.pdf>" by Armel le Bail :-)

I personally think we should use Rietveld's original term "Profile Refinement", 
which I already used in my Harwell report 
1973_The_Rietveld_Program_for_the_Profile_Refinement_of_ 
Neutron_Diffraction_Powder_Patterns_AERE_R7350-von_Dreele_annotations.pdf<http://hewat.net/science/papers/1973_The_Rietveld_Program_for_the_Profile_Refinement_of_%20Neutron_Diffraction_Powder_Patterns_AERE_R7350-von_Dreele_annotations.pdf>

On Fri, 17 Aug 2018 at 10:31, Le Bail Armel 
mailto:le-bail.ar...@orange.fr>> wrote:



>Probably, that's how legends begin.



Your presence on so many pictures together with Hugo Rietveld, suggests that 
your responsibility in establishing and approving the legend is quite high, 
between 30 and 60% maybe, but I recognize that Rwp is poorly satisfying for 
this fit.

http://home.wxs.nl/~rietv025/crystallografen-s.jpg



Then times to destroy the legend come, and you want to be a part of it too, 
apparently.



Should we rename the Rietveld decomposition formula (equation 7 in his 1969 
paper) the Loopstra decomposition formula ? I am lost.



Best,



Armel
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--
__
   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
mailto:alan.he...@neutronoptics.com>> 
+33.476.98.41.68
http://www.NeutronOptics.com/hewat
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RE: 2-teta shift due to sample displacement in parallel beam

2017-02-02 Thread Radovan Cerny
Dear Shay,

There is no 2theta shift due to sample displacement in parallel beam geometry. 
That’s why the synchrotron data are so good!

radovan

Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch>
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Shay Tirosh
Envoyé : jeudi 2 février 2017 16:15
À : rietveld_l@ill.fr
Objet : 2-teta shift due to sample displacement in parallel beam

Dear Rietvelders

Does the 2-teta shift due to sample displacement in parallel beam is similar to 
Bragg Brentano mode?
If not then what is the mathematical expression in parallel beam?

Thanks

Shay
--
_

Dr. Shay Tirosh
Institute for Nanotechnology & Advanced Materials
Bar Ilan University
Ramat Gan, 52900
Israel
Phone: +972-(0)30-531-7320
Mobile: +972-(0)54-8834533
Email: stiro...@gmail.com<mailto:stiro...@gmail.com>
_
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RE: How much COD and PDF database gives the complete known structures?

2017-01-10 Thread Radovan Cerny
I agree with Alan, and may add that searching for isomorphous structures can 
help and happens very often. Complex anions may replace single atom anions etc. 
For the inorganic world I strongly recommend the Pearson Crystal Data which 
allows for nice combined search using for example atomic coordination.

Radovan

Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch<mailto:radovan.ce...@unige.ch>
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Alan Hewat
Envoyé : mardi 10 janvier 2017 16:54
À : Shay Tirosh <stiro...@gmail.com>
Cc : rietveld_l@ill.fr
Objet : Re: How much COD and PDF database gives the complete known structures?

It depends on what you want. If you want to identify a powder pattern you 
probably want to use the PDF, which may also help with the structure. If you 
want to find a particular structure, you can try COD. If you are planning a 
structure determination and want to be sure that it hasn't already been done, 
you should use ICSD (inorganic) or CCSD (organic) if the material contains 
carbon because those databases are exhaustive.

If possible use all available databases, since it is expensive to do an 
experiment before doing a thorough literature search. Don't forget Google 
Scholar. Don't rely on databases; use them to find the original papers - then 
read them, don't just add them to your reference list.

You should also consider how the database is searched. A simple search on the 
supposed formula may miss the structure described with a slightly different 
formula, or may miss isomorphous structures that may be almost as useful as the 
structure you require.

Alan.

On 10 January 2017 at 16:12, Shay Tirosh 
<stiro...@gmail.com<mailto:stiro...@gmail.com>> wrote:
Dear retrievers

I wander the followings:
1. How much COD and PDF overlaps?
2. What I am missing if I only search in COD and PDF?

Are there any reviews addressing those questions ?

Thank you from advance

Shay




--
_

Dr. Shay Tirosh
Institute for Nanotechnology & Advanced Materials
Bar Ilan University
Ramat Gan, 52900
Israel
Phone: +972-(0)30-531-7320
Mobile: +972-(0)54-8834533<tel:+972%2054-883-4533>
Email: stiro...@gmail.com<mailto:stiro...@gmail.com>
_

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--
__
   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
<alan.he...@neutronoptics.com<mailto:alan.he...@neutronoptics.com>> 
+33.476.98.41.68
http://www.NeutronOptics.com/hewat
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RE: structure solution terminology

2015-12-17 Thread Radovan Cerny
IUCr. itself is not always coherent. Sometime the dictionary speaks about "real 
space" (see the link which Arie has posted: 
http://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Iatom_sites_solution_primary.html),
 sometimes about "direct space" (your link: 
http://reference.iucr.org/dictionary/Direct_space).


I have tried to introduce new terminology (to left some heritage after myself 
...):

Intensity extraction based methods (ab initio methods): That's what you need, 
the Bragg intensities, and then you can do what you want with them (direct 
methods, Patterson, charge flipping ...)

Pattern modelling (model dependent methods): And you choose any algorithm, 
method to model your pattern.


Both have their observations in reciprocal space, and we do not need to discus 
where your method is working. In any space, in both, wherever you like.

I hope that Lubo will be one day satisfied, and can continue writing his paper 
after the difficult Introduction.

Radovan

Radovan Cerny  
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm


-Message d'origine-
De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Jonathan WRIGHT
Envoyé : jeudi 17 décembre 2015 09:28
À : rietveld_l@ill.fr
Objet : Re: structure solution terminology

On 16/12/2015 23:05, Lubomir Smrcok wrote:
>  shuffles atoms or molecules around
> a cell and compares experimental and calculated patterns ? It could be 
> well used also for single crystal data, I know, but it is not 
> routinely done (yet ?).

In protein crystallography one says "molecular replacement" and this is 
routinely done. For small molecule single crystal data, perhaps the phrase is 
"dirdif" ? In both of those cases the matching is in a real-space Patterson 
function, which is effectively comparing patterns.

Direct space is defined here :
http://reference.iucr.org/dictionary/Direct_space
... so when someone says "structure solution in direct space" it seems fairly 
clear and surely sounds better than "structure solution by intelligent 
guesswork" :-)

Best,

Jon


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RE: structure solution terminology

2015-12-17 Thread Radovan Cerny
RMC covers only a part of the "Direct space methods", not for example methods 
using evolution algorithms.


Radovan Cerny  
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm


-Message d'origine-
De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Mike Glazer
Envoyé : jeudi 17 décembre 2015 11:49
À : Lubomir Smrcok; Leonid Solovyov
Cc : rietveld_l@ill.fr
Objet : RE: structure solution terminology

This all sounds like Reverse MonteCarlo (RMC) modelling. We have used this with 
PDF analysis. 
Mike Glazer

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RE: Selective peak broadening - interpretation and handling in FullProf

2015-09-30 Thread Radovan Cerny
Dear Kotaro,

The plot looks nice and convincing. Concerning the propagation of the 
instrumental resolution in ToF data I prefer that a better expert on ToF data 
than me answers your question.

Best regards

Radovan


Radovan Cerny  
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm


-Message d'origine-
De : Kotaro SAITO [mailto:kotaro.sa...@kek.jp] 
Envoyé : mercredi 30 septembre 2015 10:15
À : Radovan Cerny
Cc : Alan Hewat; loba...@inorg348-1.chem.msu.ru; Rietveld_l@ill.fr; 
l_solov...@yahoo.com
Objet : Re: Selective peak broadening - interpretation and handling in FullProf

Dear Radovan and Rietvelders,

I apologize for such late response.

Here is a plot of FWHM vs 1/d.
https://www.dropbox.com/s/ndn58ua1317bmhb/quat_Heusler_FWHM_1%3Ad_plot.pdf?dl=0
All-odd line is nicely shifted as Radovan suggested.
According to microstructure analysis for CW method, the plot indicates that all 
peaks have a strain effect and all-odd peaks have stronger size effect than 
other peaks.
But, is it allowed to apply the idea of FWHM vs.1/d plot both qualitatively and 
quantitatively to TOF data without any consideration?
I am afraid that there would be pitfalls one should avoid.

At least, I have noticed that I need to be careful about how to get peak width.
In the plot above and the one I posted before, FWHMs are obtained by simple 
gaussian fitting of individual peak to check the broadening behavior 
qualitatively.
If I want do quantitatively reliable microstructure analysis (I am not sure 
that there is an established method for TOF data yet), I should take into 
account rising and decay convolutions to get “real” peak width in addition to 
instrumental resolution.
Then, if I converted TOF profiles into 1/d, I will be stuck because I cannot 
use a conventional analytical form of a convoluted peak shape function.
Or just taking integral breadths is enough?

I understand TOF is not suitable for microstructure analysis because peak shape 
is rather complicated than CW.
This is also indicated by the fact that all of the explanations about 
microstructure analysis which I have read are based on CW and none of them 
mentioned about TOF.
It was not a purpose of our measurement, but I just want to try to extract 
microstructure information from my TOF data.

Best regards,
Kotaro

//////
  Kotaro SAITO
  High Energy Accelerator Research Organization
  Institute of Materials Structure Science
  1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan 
//////

> 2015/08/10 16:37、Radovan Cerny <radovan.ce...@unige.ch> のメール:
> 
> Dear Kotaro,
>  
> I think that it is a good track to follow. Compared to Mg(BH4)2 you may have 
> also chemical order of your four elements ABCD on top of the coherent domains 
> ordering. Both are of course related.
> The antiphase domain ordering is visible in line broadening as a size effect 
> which is constant in the scale 1/d. It means that it is not constant in the 
> scale d. Have you plotted your powder pattern in the scale 1/d?
>  
> Best regards
>  
> Radovan
>  
>  
> Radovan Cerny 
> Laboratoire de Cristallographie, DQMP
> Université de Genève   
> 24, quai Ernest-Ansermet 
> CH-1211 Geneva 4, Switzerland   
> Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : 
> radovan.ce...@unige.ch
> URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm
>  
> De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De 
> la part de Kotaro SAITO Envoyé : vendredi 7 août 2015 09:49 À : Alan 
> Hewat; loba...@inorg348-1.chem.msu.ru; Rietveld_l@ill.fr; 
> l_solov...@yahoo.com Objet : Re: Selective peak broadening - 
> interpretation and handling in FullProf
>  
> > Alan and Maxim,
> 
> Thanks for the comment and the article.
> I relieved that I know the point.
> 
> > Leonid,
> Yes, the instrumental resolution itself increases with d (or TOF).
> But it is still strange for me that only all-odd peaks show different 
> d-dependence from CeO2 and other all-even peaks in terms of slope in the 
> delta-d/d vs d plot.
> 
> Now, I think a similar situation as high temperature phase of Mg(BH4)2 occurs 
> in my quaternary Heusler sample.
> For all-odd hkl, structure factor is F_hkl=4(f_A-f_C)+/-4i(f_B-f_D). Here, 
> A-D denote four fcc sublattices in Heusler alloys, or 4a,4c,4b,4d sites in 
> F-43m.
> If there exist ABCD and CDAB type domains, those domain have out-of-phase 
> scattering for all-odd reflections and same story as Mg(BH4)2 can be ap

RE: Selective peak broadening - interpretation and handling in FullProf

2015-08-10 Thread Radovan Cerny
Dear Kotaro,

I think that it is a good track to follow. Compared to Mg(BH4)2 you may have 
also chemical order of your four elements ABCD on top of the coherent domains 
ordering. Both are of course related.
The antiphase domain ordering is visible in line broadening as a size effect 
which is constant in the scale 1/d. It means that it is not constant in the 
scale d. Have you plotted your powder pattern in the scale 1/d?

Best regards

Radovan


Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Kotaro SAITO
Envoyé : vendredi 7 août 2015 09:49
À : Alan Hewat; loba...@inorg348-1.chem.msu.ru; Rietveld_l@ill.fr; 
l_solov...@yahoo.com
Objet : Re: Selective peak broadening - interpretation and handling in FullProf

 Alan and Maxim,

Thanks for the comment and the article.
I relieved that I know the point.

 Leonid,
Yes, the instrumental resolution itself increases with d (or TOF).
But it is still strange for me that only all-odd peaks show different 
d-dependence from CeO2 and other all-even peaks in terms of slope in the 
delta-d/d vs d plot.

Now, I think a similar situation as high temperature phase of Mg(BH4)2 occurs 
in my quaternary Heusler sample.
For all-odd hkl, structure factor is F_hkl=4(f_A-f_C)+/-4i(f_B-f_D). Here, A-D 
denote four fcc sublattices in Heusler alloys, or 4a,4c,4b,4d sites in F-43m.
If there exist ABCD and CDAB type domains, those domain have out-of-phase 
scattering for all-odd reflections and same story as Mg(BH4)2 can be applied.
But still I don’t understand why peak widths show such strong dependence on d 
(or TOF).

Concerning attachment files.
This time I use Dropbox but I don’t guarantee it as an image archive because 
the image might be removed by me a few years later when I clean up my folders.

//////
  Kotaro SAITO
  High Energy Accelerator Research Organization
  Institute of Materials Structure Science
  1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan
//////

 2015/08/04 19:34、Alan Hewat 
 alan.he...@neutronoptics.commailto:alan.he...@neutronoptics.com のメール:

 On 4 August 2015 at 11:54, Kotaro SAITO 
 kotaro.sa...@kek.jpmailto:kotaro.sa...@kek.jp wrote:
 Or do I miss some basic points about diffraction?

 I won't try to address your specific material... and I'm being called to 
 lunch :-) But for beginners who may be lost in these technical papers, I will 
 attempt the following trivial explanation

 If you have a layered material where two layers A and B are slightly 
 different you will have super-structure reflections. These will be as sharp 
 as the main reflections (from the average structure) if the order of the 
 layers is perfectly regular ABABABAB...

 But if the layers only have short-range order eg ABABBABAAB... then these 
 superlattice reflections will be broadened, and even completely washed out if 
 the order between layers is completely random. Otherwise the width delta-d of 
 the superstructure reflections will give you the short range order length - 
 the shorter the correlation length the broader the superlattice reflections.

 Obviously delta-d doesn't depend on the d-spacing between layers, only on the 
 length of their order. So the broadening is constant in d-space as usually 
 plotted for TOF neutron diffraction.

 For angular dispersion eg with a constant x-ray or neutron wavelength, 
 Bragg's law 2d.sin(theta)=lambda comes in. If you differentiate Bragg's law 
 you will find a simple relation between delta-d and delta-2theta, the line 
 broadening for angular dispersion measurements.

 Alan.
 (Everything should be as simple as possible... but no simpler.)
 BTW, thanks for using dropbox instead of an attachment. That's the way to 
 go...
 --
 __
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
 alan.he...@neutronoptics.commailto:alan.he...@neutronoptics.com 
 +33.476.98.41.68
 http://www.NeutronOptics.com/hewat
 __
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RE: Selective peak broadening - interpretation and handling in FullProf

2015-07-31 Thread Radovan Cerny
Dear Kotaro,

The same rule of line broadening was observed in beta phase of Mg(BH4)2, and 
was explained as ordering of twin domains, in other words microtwinning which 
creates a superstructure to the even,even,even subcell. If the twinning 
probability is not 100%, then the odd,odd,odd reflections broaden till they 
disappear.
You may find an inspiration in


Acta Cryst. (2007). B63, 561-568[ 
doi:10.1107/S0108768107022665http://dx.doi.org/10.1107/S0108768107022665 ]

Structure of unsolvated magnesium borohydride Mg(BH4)2
J.-H. 
Herhttp://scripts.iucr.org/cgi-bin/citedin?search_on=nameauthor_name=Her,%20J.-H.,
 P. W. 
Stephenshttp://scripts.iucr.org/cgi-bin/citedin?search_on=nameauthor_name=Stephens,%20P.W.,
 Y. 
Gaohttp://scripts.iucr.org/cgi-bin/citedin?search_on=nameauthor_name=Gao,%20Y.,
 G. L. 
Soloveichikhttp://scripts.iucr.org/cgi-bin/citedin?search_on=nameauthor_name=Soloveichik,%20G.L.,
 J. 
Rijssenbeekhttp://scripts.iucr.org/cgi-bin/citedin?search_on=nameauthor_name=Rijssenbeek,%20J.,
 M. 
Andrushttp://scripts.iucr.org/cgi-bin/citedin?search_on=nameauthor_name=Andrus,%20M.
 and J.-C. 
Zhaohttp://scripts.iucr.org/cgi-bin/citedin?search_on=nameauthor_name=Zhao,%20J.-C.


In Fullprof there are few models of line broadening, but I do not know whether 
any of them can be used for your case. In Topas you may create any model of 
line broadening using the macro language.

Hope it helps

Radovan


Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Kotaro SAITO
Envoyé : vendredi 31 juillet 2015 09:15
À : Rietveld_l@ill.fr
Objet : Selective peak broadening - interpretation and handling in FullProf

Dear Rietvelders,

There is two things I would like to ask.

1. Physical interpretation of selective peak broadening
 I have a difficulty in interpreting selective peak broadening in my TOF data 
of quaternary Heusler alloy.
All peaks for all-odd hkl reflections show significant broadening (about 25% 
increase from the instrumental resolution for small d range and 100% increase 
for large d range).
Other peaks for all-even hkl stay in the instrumental resolution for whole d 
range.
If hkl reflections for one specific direction show broadening, it might be 
easier to interpret.
But this time, it is not the case. (eg. 111 reflection shows significant 
broadening but 222 does not.)
If I write the sample's chemical formula as ABCD, 4 sites in the Heusler alloy 
along [111] direction seems to be (A,B)-(C,D)-(C,D)-(A,B) with different site 
mixing ratio according to brief analysis.
One thing I have noticed is that each lattice plane for all-odd hkl consists of 
one sublattice.
For the case of 111 reflection, which is the easiest case, first plane at the 
origin consists only (A,B). Second plane consists only (C,D), and so on.
This holds for other all-odd hkl reflections
Does anyone know good literatures to get some hints for this?
I have checked “Defect and Microstructure Analysis by Diffraction” by Snyder, 
Fiala, and Bunge, but I couldn’t find descriptions about selective peak 
broadening.

2. Handling selective peak broadening in FullProf
The manual says “there is a number of size models built into FullProf 
corresponding to particular sets of reflections that are affected from 
broadening.”
But I only find Size-Model=14 and -2 (to -9) in the manual for that purpose.
Are there any models other than these?
And, does anyone know what Size-Model=14 is?
The manual only shows a result using Size-Model=14 (Figure 2) without any 
explanations.
I have already tried Size-Model=-2 and it works well but not sufficient for 111 
peak which shows the largest broadening. (and it does not gives me any physical 
interpretation, of course.)

Best,

Kotaro


//////
  Kotaro SAITO
  High Energy Accelerator Research Organization
  Institute of Materials Structure Science
  1-1 Oho, Tsukuba, Ibaraki, 305-0801, Japan
//////
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RE: synchrotron beamline info

2015-07-29 Thread Radovan Cerny
Dear Natale,

Why you are not collecting single crystal data with such beautiful crystals?

For powders the best beamline is that one which will be the first to give you 
the beamtime☺


Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Natale Perchiazzi
Envoyé : mercredi 29 juillet 2015 11:34
À : Lista Rietveld
Objet : synchrotron beamline info

Dear All,
I would need to get good quality powder pattern, suitable for Rietveld 
analysys, working on mineral microcrystalline fragments with dimensions around 
0.1-0.2 mm. From your experience, which could be an European synchrotron 
beamline with a suitable experimental setup to get  these data?
best regardsNatale Perchiazzi
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RE: Cyberstar hot air blowers

2015-07-03 Thread Radovan Cerny
Complaining about the cost of small Swiss companies is not appropriate on the 
Rietveld list ☺

On Facebook it would be automatically censored by BB …

I have the same heater, and once you calibrate it is quite stable and precise.

Destroying the samples is more expensive in the industry than in our labs …


Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : alan.he...@gmail.com [mailto:alan.he...@gmail.com] De la part de Alan Hewat
Envoyé : vendredi 3 juillet 2015 12:15
À : Yaroslav Filinchuk UCL
Cc : SAJ Kimber; rietveld_l@ill.fr
Objet : Re: Cyberstar hot air blowers


2000 CHF? Precise temperature control is essential since often you will want to 
work near transitions where you risk destroying your sample. That also costs.

_
  From my mobile telephone
 Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
alan.he...@neutronoptics.commailto:alan.he...@neutronoptics.com 
+33.476.98.41.68
  http://www.NeutronOptics.com/hewat
_
On 3 Jul 2015 11:38, Yaroslav Filinchuk UCL 
yaroslav.filinc...@uclouvain.bemailto:yaroslav.filinc...@uclouvain.be wrote:
Hello Simon,

we are successfully using a programmable hot air blower (25-750°C) called Le 
Mini Sensor Kit 800, from the Swiss company Leister. It costs about 2000 CHF, 
and is aimed at the industrial use. It allows to do ramps, it follows the 
protocol very closely, but the temperatures and real ramp rates have to be 
calibrated.

Best regards,
Yaroslav



Friday, July 3, 2015, 10:38:50 AM, you wrote:

Dear All,

Sorry not a direct Rietveld question, but I hope somebody can help  : )

We often use high temperature (RT - 1000 C) gas blowers at ESRF for their 
flexibility and low background. Those made by Cyberstar seem to have become 
prohibitively expensive. Does anyone know of a competing supplier?

best wishes,

Simon

--
-
Dr. Simon A.J. Kimber
European Synchrotron Radiation Facility,
71 Avenue des Martyrs,
38000 Grenoble,
France.
0033 (0)47688 2773


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RE: Politics-RE: Powder Diffraction Discussion Group on Facebook

2015-06-12 Thread Radovan Cerny
If I were on Facebook I would say Like it.

I add my thanks too.

Radovan


Radovan Cerny  
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

-Message d'origine-
De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Lubomir Smrcok
Envoyé : vendredi 12 juin 2015 07:12
À : chenhh
Cc : rietveld_l@ill.fr
Objet : Re: Politics-RE: Powder Diffraction Discussion Group on Facebook

Thanks for adding just this comment ! While reading it I have realized that the 
group is mostly populated by people who have either never experienced open 
censoring of their communication (OK, some big brothering is everywhere) or 
have already forgotten those times (Eastern Europe).
Your opinion must be taken into account very seriously when thinking of 
face-booking of this group.
Best,
Lubo


On Fri, 12 Jun 2015, chenhh wrote:

 Hello!
 After finishing so many excellent discussion, I think a trivial appeared  
 but serious indeed problem is omitted. That is politics. In fact, Facebook, 
 Youtube,and even Google load or cover many contents forbidden  by some 
 countries, so the goverments stop  their people to visit the whole sites 
 though they also know there are still many useful things on them, but they 
 can't  support the selection of the so called good things for their people . 
 Of course, the managers of the above sites also reject to filter the contens 
 forbidden  by the country law.

 So I think at least the maillist is better now but not Facebook or 
 other so called freestates, unless you want to set up a site only 
 for USA,UK and some other countries. well, if so, I think it is 
 Rietveld group of the WEST, but not Rietveld group of the WORLD, :))

 Dr.Haohong Chen

 Shanghai Institute of Ceramics

 CAS

 P.R.China



 === 2015-06-11 19:29:00 ===

 Well,
 Strictly speaking, you are wasting your time in (formally) two 
 different ways :-) And you shouldn't forget to tweet about it and to 
 take a selfie while typing.
 Lubo


 On Thu, 11 Jun 2015, Cline, James Dr. wrote:


 Not a great deal of difference between these entities, IMHO.



 Jim





 James P. Cline
 Materials Measurement Science Division National Institute of 
 Standards and Technology
 100 Bureau Dr. stop 8520 [ B113 / Bldg 217 ]
 Gaithersburg, MD 20899-8523USA
 jcl...@nist.gov
 (301) 975 5793
 FAX (301) 975 5334



 From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] 
 On Behalf Of Darren Broom
 Sent: Thursday, June 11, 2015 11:17 AM
 To: Young Lindsay Kay; rietveld_l@ill.fr
 Subject: Re: Powder Diffraction Discussion Group on Facebook



 On a related note, with regard to accessing Facebook at work, I 
 generally only use it to keep in touch with friends; and I try to 
 avoid mixing the two. I'm sure I'm not alone in doing this.

 For work-related activities, etc, I tend to use LinkedIn.

 Best regards,

 Darren

 -Original Message-
 From: lindsay.yo...@rockets.utoledo.edu
 Sent: Thu, 11 Jun 2015 14:40:31 +
 To: rietveld_l@ill.fr
 Subject: Re: Powder Diffraction Discussion Group on Facebook

 As one of the younger members of the list, I would like to add a few 
 points.



 I may never have found this list on my own if my advisor was not 
 kind enough to point it out to me. I have never seen a mailing list 
 before in my life :) To that end social media outlets may be helpful 
 for newcomers.  But I am very happy to be a member and will gladly 
 learn/join whatever format is chosen. So many people helped me get 
 to where I am today by kindly answering my basic questions that I 
 feel obligated to do the same for other newcomers.



 I strongly believe in open-mindedness toward the new. Regardless, I 
 think that social media may be most useful for publicity and 
 outreach if we wish to seek out new members, but I don't think 
 social media formats are friendly to discussion. Facebook's format, 
 for example, would not allow for easy archiving of replies and they 
 would easily become buried as time passed. Another problem with 
 social media is that for those who are at work or school, being seen 
 on facebook or other social media may be forbidden if not frowned upon, 
 even if they were being honestly productive.



 I agree that fewer streams of consciousness are preferable. If we 
 wish to move at all, I propose that a forum format may be the best 
 for consideration?


 
 


 From: rietveld_l-requ...@ill.fr rietveld_l-requ...@ill.fr on 
 behalf of Daxu Liu daxu...@yahoo.com
 Sent: Thursday, June 11, 2015 9:06 AM
 To: Leopoldo Suescun; rietveld_l@ill.fr
 Subject: Re: Powder Diffraction Discussion Group on Facebook

RE: Powder Diffraction Discussion Group on Facebook

2015-06-09 Thread Radovan Cerny
Jon,

There is no problem to have pictures in the email. Just need to use HTML format 
for your email.

But you have raised an important question: public perceptions. Uni Geneva has 
already everythink: 
http://www.unige.ch/communication/diffuser/mediassociaux.html

I hope we will not start to discuss this question now.

Jan Rohlicek proposes to link email with (a)social networks. Simple (?) and 
constructive idea.


Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Jonathan WRIGHT
Envoyé : mardi 9 juin 2015 10:16
À : rietveld_l@ill.fr
Objet : Re: Powder Diffraction Discussion Group on Facebook

Thanks Davide for this useful initiative, I have joined. I don't doubt the 
value of the Rietveld list but pictures are also useful.

It was recently bought to my attention that funding may be related to public 
perceptions of research and for this reason we should pay attention to things 
like twitter. CERN have made a nice campaign recently with #RestartLHC and 
#13TeV. If you want to, you can read tweets about powder diffraction already:

 http://twitter.com/icddicdd/status/607995709426647040

... or find a nice job:

http://twitter.com/JobborseDE/status/603031335234576384

The signal to noise ratio on twitter can be surprisingly good when following 
people like @MikeGlazer1 or @HelliwellJohn. If you don't want to read those 
things then that is fine too, at least none of it comes into your inbox.

Cheers,

Jon

( @jonwright76 )

On 08/06/2015 09:24, davide levy wrote:
Good Morning
I created the Powder Diffraction Discussion Group on Facebook, to speak about 
powder diffraction, Rietveld etc..  open for all use powder diffraction.
https://www.facebook.com/groups/1087352967946225/
Davide

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++



RE: Powder Diffraction Discussion Group on Facebook

2015-06-09 Thread Radovan Cerny
Hi Alan,

I have nothing against the evolution of communication tools, protocols etc. 
Yes, why not to evolve Rietveld mailing list to Rietveld_wiki? Maybe good time 
to change also the name. 

But I think that the (a)social networks are not a good choice. Already because 
all what you post on Facebook may be used by anybody else for example for a 
publicity. 

Imagine that I will post one day a short twit (or how you call it?) what is the 
best way to describe a BH4 group in Topas. And Alan has a full right to use it 
in his publicity campaign saying that even Radovan is now using exclusively 
Topas and has abandoned Fox (there will be a new version soon thanks to 
Vincent).

And the last point, which Alan raised immediately at the beginning of the 
discussion: When you create a new discussion forum (or how it's called?) on the 
Facebook dealing with Rietveld, what to do with the great archive existing in 
the mailing list? Have David thought about linking this archive to Facebook?

Radovan


Radovan Cerny  
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm


-Message d'origine-
De : Alan Coelho [mailto:alancoe...@bigpond.com] 
Envoyé : mardi 9 juin 2015 12:04
À : Radovan Cerny; 'Jonathan WRIGHT'; rietveld_l@ill.fr
Objet : RE: Powder Diffraction Discussion Group on Facebook

Radovan 

Interesting discussion, html may allow graphics but doesn't still mean 
e-mailing large files to everyone.

Jon: the IUCR also has a facebook page at https://www.facebook.com/iucr.org

Not recognizing the pull/power of facebook, twitter, Instagram etc… is akin to 
IBM not recognizing the power of personal computers, or like thinking that 3D 
printing is a fad or that drones is a toy or that the newspaper are here 
forever.  

It’s easy to agree with the thought that a small community like ours should not 
have many channels but not having pictures/graphics seems archaic. A 12 year 
old I know used a phone to take a 100Mbyte video and posted it on youtube; 
these are the file sizes being thrown about by kids. 

So great to have a mailing list, thanks Alan, but personally I would love to 
see a medium (I dot care what it is) that allows graphics. 

Cheers
Alan


From: rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] On Behalf Of 
Radovan Cerny
Sent: Tuesday, 9 June 2015 6:36 PM
To: Jonathan WRIGHT; rietveld_l@ill.fr
Subject: RE: Powder Diffraction Discussion Group on Facebook

Jon,

There is no problem to have pictures in the email. Just need to use HTML format 
for your email.

But you have raised an important question: public perceptions. Uni Geneva has 
already everythink: 
http://www.unige.ch/communication/diffuser/mediassociaux.html

I hope we will not start to discuss this question now.

Jan Rohlicek proposes to link email with (a)social networks. Simple (?) and 
constructive idea.


Radovan Cerny  
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08 mailto : 
radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Jonathan WRIGHT Envoyé : mardi 9 juin 2015 10:16 À : rietveld_l@ill.fr Objet : 
Re: Powder Diffraction Discussion Group on Facebook

Thanks Davide for this useful initiative, I have joined. I don't doubt the 
value of the Rietveld list but pictures are also useful. 

It was recently bought to my attention that funding may be related to public 
perceptions of research and for this reason we should pay attention to things 
like twitter. CERN have made a nice campaign recently with #RestartLHC and 
#13TeV. If you want to, you can read tweets about powder diffraction already:

 http://twitter.com/icddicdd/status/607995709426647040

... or find a nice job:

http://twitter.com/JobborseDE/status/603031335234576384

The signal to noise ratio on twitter can be surprisingly good when following 
people like @MikeGlazer1 or @HelliwellJohn. If you don't want to read those 
things then that is fine too, at least none of it comes into your inbox.

Cheers,

Jon

( @jonwright76 )
On 08/06/2015 09:24, davide levy wrote:
Good Morning
I created the Powder Diffraction Discussion Group on Facebook, to speak about 
powder diffraction, Rietveld etc..  open for all use powder diffraction.
https://www.facebook.com/groups/1087352967946225/
Davide 


++
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RE: Powder Diffraction Discussion Group on Facebook

2015-06-09 Thread Radovan Cerny
Too many channels = crystallographer's death (freely translated from an old 
proverb Too many hunters= rabbit's death).

Rather to express my opinion that if you have too many options where to look 
for an info, you spend too much time before you find it.
Why the troglodytes should learn Facebook? Why do not the younger and more 
up-to-date researcher use the email?


Radovan Cerny  
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm


-Message d'origine-
De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
LUIS MARIA RODRIGUEZ LORENZO
Envoyé : mardi 9 juin 2015 08:15
À : rietveld_l@ill.fr
Objet : Re: Powder Diffraction Discussion Group on Facebook

hehe, well played Lubo. People can define themselves as they wish, the problem 
is the impression we produce in others with our self-definitions.
still the more channels people have to reach information , the best, and as 
someone says before, if it does not work it will fade out with no damage.


Quoting Lubomir Smrcok uachs...@savba.sk:

 Dear Luis,

 I always find weird and sort of funny when someone cannot accept that 
 some people could call themselves troglodites meaning that they are 
 not very enthusiastic about ALL what other people call new and 
 progressive or even an innovation. This is how I understand Larry's 
 comment.

 Personally, though I am younger than him I do not feel like a 
 second-rate human being or depleted of any important scientific 
 information when I completely ignore facebook and its clones. This way 
 of communication or, better, its information contents, strongly 
 resembles that described in Brave New World by A.Huxley. Though 
 published in 1932, it has been somehow ahead of the times.

 A word of warning for facebookers : be careful, this is a book (check 
 the word with any good on-line service).  Fortunately, it is offered 
 also for Kindle so no worry for being seen with a pretty thick piece 
 of paper.

 Best,
 Lubo




 On Tue, 9 Jun 2015, LUIS MARIA RODRIGUEZ LORENZO wrote:


 Dear all,

 Although not an active player on this list, except maybe in my early 
 days in late 90,s,(science , took me in a different
 direction) I still keep track of what is happening in the Refinement  
 world and i would like to add my thoughts on this non technical 
 matter.
 The generation of people called millennials  and young scientists 
 among them, get inform through facebook and similar. That link them 
 to several sources of information without attaching them to one 
 single source .

 A facebook page related and linked to this discussion group could be 
 the gate to new researchers (students) to this page and have a 
 positive influence on the size of this community and their access to 
 the very specific questions and knowledge that are usually discussed 
 here. Their alternative can be the use of the potent available 
 software to have results without guidance (e.g after , no sensible 
 responses have been obtained through linkedyn or research gate, to 
 name some, because nobody with the right expertise is there). It does 
 not have to be a different or parallel discussion group, and it does 
 not imply that you have to join  or use any new group. it is most 
 likely to have a positive effect or maybe just null in the worst 
 scenario.

 In a more personal opinion , i always find weird and sort of funny, 
 when people, whose work is to develop and spread knowledge, is proud 
 to be a troglodite and do not dare to experience innovation. 
 Facebook does not change  the way Science should be done but it may 
 change the way of communicating .

 Please dont take offence for my last comment , that is out of my purpose.
 Best regards
 Luis



 Quoting Reinhard Kleeberg kleeb...@mineral.tu-freiberg.de:

 To be honest, I can't imagine that crystallographic knowledge can be 
 effectively transmitted via facebook. Probably one could safe time 
 by reading some basic textbooks instead of liking and following. 
 The same holds for other asocial (Lubo, I like this
 statement!) networks like researchgate, what also waste the time 
 even of uninvolved people by spamming, just for generating profits 
 by the companies.

 The central points have already been fixed by Alan:

 The advantage of the Rietveld mailing list is that contributions 
 aren't anonymous, it is not commercial and no use is made of users'
 information, publicity is limited, and there is a structured archive 
 of discussion that is open to all, even those who don't have an account.

 This is like science should be. Alan, thank you very much for all 
 your altruistic efforts with the list!
 Greetings

 Reinhard



 Am 08/06/2015 um 14:00 schrieb Davide Levy:
 I want say

RE: Powder Diffraction Discussion Group on Facebook

2015-06-09 Thread Radovan Cerny
BTW: I will declare my vested interest in this discussion: I would love for 
users of programs like GSAS/Fox/TOPAS/Full-prof etc... to ask scientific 
questions in scientific forums rather each program having its own web page 
trying to hold back the tide. There are so many young scientists asking 
questions. No doubt a web page for program specific question is useful but we 
are talking general scientific questions. Do I think the Rietveld list fills 
the void ? No.

Cheers
Alan

Looks like cleavage between troglodyts and tweeters. This of course should be 
avoided. 
How many general scientific questions do you receive, Alan? I remember to see ~ 
1-2 /week on mailing list. 

Imagine the discussion which has just happened on mailing list to happen on 
Facebook or Tweeter. Would be much better with images and even videos of 
discussing people. And few seconds of publicity after each tweet ...



Radovan Cerny  
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

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RE: Powder Diffraction Discussion Group on Facebook

2015-06-09 Thread Radovan Cerny
Oh, I didn't realize that my comment was understood by Alan C. as an insult. It 
was definitely not thought as that. My excuses. Thank you, Alan H., for 
commenting on that. I must admit that English is definitively not my mother 
tongue.

I summarize, at least for me, that the best way how to continue the tweet on 
powder diffraction is to let evolve Rietveld mailing list to something more 
attractive and powerful (wiki? Wordpress?) but not towards (a)social networks.

Have a nice evening (in Europe and Africa), morning (in Australia and Asia) and 
day (in Amerika)

Radovan

Radovan Cerny
Laboratoire de Cristallographie, DQMP
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : alan.he...@gmail.com [mailto:alan.he...@gmail.com] De la part de Alan Hewat
Envoyé : mardi 9 juin 2015 17:35
À : Alan Coelho
Cc : Othman Al Bahri; rietveld_l@ill.fr
Objet : Re: Powder Diffraction Discussion Group on Facebook

the Rietveld mailing list is still where the best knowledgeable is

That's encouraging Alan. Thanks. Concerning the number of posts you are right - 
there are fewer now. I would like to think it's because we have an archive now, 
and people profit from past answers rather than asking the same questions over 
again, which used to be common. Or perhaps its because there are now more 
channels of information.

While the number of posts has diminished, the number of members has grown 
continually. There are now more than 1500, but some well known names only post 
when they see a particularly interesting question. Whenever there is a good 
question, we receive good answers.

As for insults, I thought Radovan's cleavage between Troglodytes and Tweeters 
was quite amusing. And every time we have a little controversy, we get new 
members.

One shouldn't assume that because fewer people post, there are fewer people 
interested. But certainly prepare a graph if you wish. Just don't post it to 
all 1500+ members :-)

Kind regards, Alan.
__
   Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
alan.he...@neutronoptics.commailto:alan.he...@neutronoptics.com 
+33.476.98.41.68
http://www.NeutronOptics.com/hewat
__
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RE: Figure 1.13 of Book Powder Diffraction Theory and Practice

2014-03-14 Thread Radovan Cerny
Dear Tony,

I think that you are right. d_theta in eq. 40 should be in radians and not in 
degrees.
It’s nice that people are reading books carefully.

Radovan

[iycr_square_web]http://www.iycr2014.org/
Radovan Cerny
Laboratoire de Cristallographie
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

De : rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] De la part de 
Tony Wang
Envoyé : vendredi 14 mars 2014 16:03
À : rietveld_l@ill.fr
Objet : Figure 1.13 of Book Powder Diffraction Theory and Practice

Dear Rietvelders,

I might not be the first to ask this question, but I found the Figure 1.13 of 
book “Powder Diffraction - Theory and Practice” is problematic.
The equation 40 on the previous page is correct. But the authors seems wrongly 
treated “Δθ” as angle not radian when plot Figure 1.13, therefore the y- axis 
in Figure 1.13 missed a factor of “Pi/180”.

Thanks in advance if anyone could confirm this.


Tony Wang
Ph.D. of Physics, M.S. of Materials Science, B.S. of Solid-state Electronics
Research Assistant | John de Laeder Centre
Tel | +61 8 9266 7511
Fax | +61 8 9266 4190
Mobile | 0430868691
Email | tony.w...@curtin.edu.aumailto:y.c...@curtin.edu.au
Web | http://www.curtin.edu.auhttp://curtin.edu.au/
Curtin University is a trademark of Curtin University of Technology.
CRICOS Provider Code 00301J (WA), 02637B (NSW)


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Used STOE 4-circle goniometer

2013-12-03 Thread Radovan Cerny
Used STOE 4-circle goniometer STADI-4 with the detector and all electronics is 
available for free. Photos on request.

Radovan Cerny  
Laboratoire de Cristallographie
Université de Genève
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.ht
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PhD position

2013-11-26 Thread Radovan Cerny
Early Stage Researcher (ESR) in Metal Hydride Development

In the framework of the European Marie Curie Initial Training Network ECOSTORE 
- Novel Complex Metal Hydrides for Efficient and Compact Storage of Renewable 
Energy as Hydrogen and Electricity 
(www.ecostore-itn.euhttp://www.ecostore-itn.eu/) the Laboratory of 
Crystallography of the University of Geneva is offering an ESR position for 
post graduate students interested in the development of light metal hydrides 
for battery applications.
ECOSTORE consists of 9 European universities and research institutes from 
Denmark, Italy, France, Greece, Norway, Switzerland, UK, and Germany, 2 
Japanese universities and 3 industrial partners from France and Germany. It is 
co-ordinated by Helmholtz Zentrum Geesthacht, Germany. The aim of the network 
is the characterization and optimization of novel boron and nitrogen based 
light metal hydrides and their composites for hydrogen storage and batteries. 
The results are the basis for further optimisation of such materials for mobile 
and stationary energy storage applications, e.g. in emission-free automobiles 
or for storage of electrical energy from intermittent renewables.

Tasks: The position involves the synthesis of novel lithium based bi- and 
tri-metallic borohydrides containing alkali, alkali earths or transition metals 
by reactive ball milling, e.g. under hydrogen atmosphere or cryo-ball milling. 
The new materials will be characterized structurally and regarding lithium 
mobility. The aim is to tailor ion conductivity properties as a function of 
composition of the novel bi- and tri-metallic borohydrides.
The candidates are expected to present the results on project meetings, 
international conferences, and in scientific publications.

Qualifications: A master degree in materials science, physics, or inorganic 
chemistry, or related fields is required. Experiences in the fields of solid 
state synthesis, electrochemistry and crystallography are highly desirable. 
Knowledge in metal hydrides and/or hydrogen technology would be an additional 
advantage. Appropriate presentation, communication, and writing skills are 
expected.

Opportunities: In the context of a personal Career Development Plan exchanges 
with partners of the network (Institut de Chimie et des Matériaux Paris-Est, 
CNRS, France; Tohoku University, Sendai, Japan; SAFT Batteries, Bordeaux, 
France), each lasting 1 - 2 months. Also extended visits to other partners of 
the network will be conducted for joint measurements. Furthermore the applicant 
will have the chance to visit several hydrogen technology related scientific 
training workshops and Complementary Skills seminars. Opportunity for carrying 
out a PhD thesis at the University of Geneva is offered.

Restrictions: Because of Marie Curie funding restrictions, the applicant must 
not have worked for more than 12 months in Switzerland within the last 3 years 
before the date of recruitment. The potential candidate must not have more than 
4 years research experience since finishing his master degree and must not have 
finished his PhD thesis. The position will be paid according to Marie Curie 
rules and includes a certain amount of travel allowances.

Time frame: Applications will be considered until the position is filled. Work 
in the position shall start around March 2014. The position is limited to a 
duration of 36 months.

University of Geneva and the EU seek to increase the number of women in 
science. Therefore especially female researchers are strongly encouraged to 
apply. Handicapped persons with equal qualifications will be preferred.

Interested students should send their application together with the usual 
attachments (CV, copies of degrees and other qualifications, research 
interests, publication list) by e-mail to Prof. Radovan Cerny, University of 
Geneva, 24, quai Ernest-Ansermet, CH-1211 Geneva, Switzerland, 
radovan.ce...@unige.ch.

Radovan Cerny
Laboratoire de Cristallographie
Université de Genève
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm

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Re: diffraction patterns or spectra

2010-02-12 Thread Radovan Cerny

Hello Yaro,

I think that your view is correct, but if want to play with details, the 
energy dispersive diffraction like ToF can be called spectroscopy.


From Wikipedia (it's sometimes useful):

Spectroscopy was originally the study of the interaction between 
radiation and matter as a function of wavelength (λ).


There is no word whether function of wavelength is in the incident 
radiation or in the radiation emitted, diffracted, transmitted ... by 
the matter.


So, I would say that the final data is always the diffraction pattern, 
i.e. how the crystal looks in the reciprocal space. However, the 
technique to obtain the diffraction pattern, can be called a 
spectroscopy (like ToF). And the raw data from this technique is a 
spectrum ...



Have a nice weekend

Radovan






On Fri, 12 Feb 2010, Yaroslav Filinchuk, SNBL at ESRF wrote:


Dear Brian,

to me spectroscopy sounds as a technique were an energy spectrum is
used,
i.e. the light of different energies  has a different absorption
coefficient (IR),
or there is a different energy transfer for a fixed wavelength (Raman,
INS, IXS).
X-ray diffraction, even the wavelength-dispersive, is elastic and neither
uses
different absorption properties at different wavelength. So, it does not
reflect
nature of spectroscopy. Therefore we should avoid using the word
spectrum for
a diffraction pattern of any type. This is my view, with no references to
books or
Wikipedia, and I wonder if many of you share it...

Best regards,
 Yaroslav


===8==Original message text===
diffraction patterns are often referred to as diffraction
spectra. But we all know that diffraction is not a spectroscopic
technique.

A spectrum refers to a wavelength-dispersive measurement, while CW
diffraction
is spatially resolved. Either diffraction pattern or diffractogram is the
choice
of the cognoscenti IMHO, except perhaps in the case of TOF and
energy-dispersive x-ray.

Brian






--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: diffraction patterns or spectra

2010-02-11 Thread Radovan Cerny
For single energy (single wavelength) experiment the correct term is 
diffraction pattern. For multi energy (energy dispersive, ToF) 
experiment, the correct term is diffraction spectrum.


From http://www.etymonline.com/ :

pattern (n.)
1324, the original proposed to imitation; the archetype; that which is 
to be copied; an exemplar [Johnson], from O.Fr. patron, from M.L. 
patronus (see patron). Extended sense of decorative design first 
recorded 1582, from earlier sense of a patron as a model to be 
imitated. The difference in form and sense between patron and pattern 
wasn't firm till 1700s. Meaning model or design in dressmaking 
(especially one of paper) is first recorded 1792, in Jane Austen. Verb 
phrase pattern after take as a model is from 1878.


spectrum
1611, apparition, specter, from L. spectrum appearance, image, 
apparition, from specere to look at, view (see scope (1)). Meaning 
band of colors formed from a beam of light first recorded 1671. 
Spectroscope (1861) is a hybrid, with Gk. -skopion, from skopein to 
look at, examine, which is from the same PIE root as spectrum.

specter


Radovan


Lubomir Smrcok a écrit :

Spectrum:
from Latin spectrum appearance, specter, from specere to look, look at


Lubo


On Thu, 11 Feb 2010, amar...@chimica.unige.it wrote:


Dear all,

I see that in scientific literature (also in  high-impact factor 
scientific

journals) the diffraction patterns are often referred to as diffraction
spectra. But we all know that diffraction is not a spectroscopic 
technique.
Should we pay more attention on this aspect when we write or refer a 
paper?

What about?

Best regards,
Alberto







--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: diffraction patterns or spectra

2010-02-11 Thread Radovan Cerny

Daniel Chateigner a écrit :
shall we say spectra is more general then ? since monocinetic 
measurements are never perfectly mono ?


daniel



We are allways working with idealized models ...
Let's suppose that our monochromator is perfect!

Radovan



Radovan Cerny radovan.ce...@unige.ch a écrit :

  For single energy (single wavelength) experiment the correct term is
  diffraction pattern. For multi energy (energy dispersive, ToF)
  experiment, the correct term is diffraction spectrum.
 
  From http://www.etymonline.com/ :
 
  pattern (n.)
  1324, the original proposed to imitation; the archetype; that which
  is to be copied; an exemplar [Johnson], from O.Fr. patron, from M.L.
  patronus (see patron). Extended sense of decorative design first
  recorded 1582, from earlier sense of a patron as a model to be
  imitated. The difference in form and sense between patron and pattern
  wasn't firm till 1700s. Meaning model or design in dressmaking
  (especially one of paper) is first recorded 1792, in Jane Austen.
  Verb phrase pattern after take as a model is from 1878.
 
  spectrum
  1611, apparition, specter, from L. spectrum appearance, image,
  apparition, from specere to look at, view (see scope (1)). Meaning
  band of colors formed from a beam of light first recorded 1671.
  Spectroscope (1861) is a hybrid, with Gk. -skopion, from skopein to
  look at, examine, which is from the same PIE root as spectrum.
  specter
 
 
  Radovan
 
 
  Lubomir Smrcok a écrit :
  Spectrum:
  from Latin spectrum appearance, specter, from specere to look, 
look at

 
 
  Lubo
 
 
  On Thu, 11 Feb 2010, amar...@chimica.unige.it wrote:
 
  Dear all,
 
  I see that in scientific literature (also in  high-impact factor 
scientific
  journals) the diffraction patterns are often referred to as 
diffraction
  spectra. But we all know that diffraction is not a spectroscopic 
technique.
  Should we pay more attention on this aspect when we write or refer 
a paper?

  What about?
 
  Best regards,
  Alberto
 
 
 
 
 
 
  --
  Radovan Cerny
  Laboratoire de Cristallographie
  24, quai Ernest-Ansermet
  CH-1211 Geneva 4, Switzerland
  Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
  mailto : radovan.ce...@unige.ch
  URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm
 
 
 


Ce message a ete genere avec le webmail Horde-IMP de l'ENSICAEN.



--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: Thickness measurement

2010-01-26 Thread Radovan Cerny

Dear Daniel,

an old Czech (and certainly international) proverb says:

There is a dark under the candle.

It explains why François did not ask you ... :-)

All the best


Radovan


Daniel Chateigner a écrit :

Dear François,

if the layers are say more than 300nm, go there: 
http://www.ecole.ensicaen.fr/~chateign/pdf/ICOTOM13CPSQTA.pdf


if lower, use reflectivity. Why don't you ask your, fully equipped, 
neighbours ? Just few steps in the corridor, the lab aside ... or send 
me your samples !


;-)
daniel

Francois Goutenoire a écrit :

Dear Rietveld Users,

I am currently working on thin layers deposit by soft chemistry on 
different substrates (Al2O3, Copper, ….)


In order to analyse these samples, I am using a D8 (Bruker) with a 
collimator + point detector.


We do not have any mirror to produce an intense parallel beam. We just 
used some primary slit, in order to give a less divergent beam.


For the moment, I am making detector scan ( from 10° to 70° 2 theta) 
with omega fixed ( from 1 to 5°).


We can have identification of the thin layer + the substrate.

I would like to have a rough idea of the thickness of the layer. I 
would like to do such experiment with the decrease of the intensity of 
a substrate peak versus the omega angle, and make a calculation with 
the decrease of the intensity versus the omega angle. After, I will 
make an hypothesis of the composition and the compact density.


My first test give nothing !!!

Does anyone have an idea, or even some reference text on such device 
(powder diffractometer + collimator + point detection) and applications.


Best Whishes, François Goutenoire.







--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Diffraction at the Nanoscale School 2010

2009-12-18 Thread Radovan Cerny

Dear all,

The Diffraction at the Nanoscale School 2010 is organized jointly by the
PSI Villigen, AIC and SSCr at the Paul Scherrer Institut, Villigen,
Switzerland, May 24-30, 2010. Read more info and register soon on

http://user.web.psi.ch/powder2010/


Materials at the nanoscale (1-100 nm) constitute a new domain of
materials with great potential for fascinating basic science and
valuable technologies for society.

The purpose of the 2010 Villigen Powder School is to explore the world
of diffraction at the nanoscale during a full intensive week with the
help and the guide of recognized experts in the field.

See you in Villigen,

--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : radovan.ce...@unige.ch
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm


Re: Quantitative analysis

2008-10-29 Thread Radovan Cerny

[EMAIL PROTECTED] a écrit :

Hi Blaise
 
In Bragg-Brentano mode, sample spinning does nothin for PO. This is 
because the diffraction vector is normal to the sample surface, and 
sample spinning rotates along this vector.



That's wrong! As I have already written, the empirical PO corrections 
like March-Dollase and Rietveld-Toraya suppose that the PO is fibre-like 
(axial symmetry). If your sample does not have fibre-like PO, you can 
create it by sample spinning.


Radovan

 
Spinning does increase your particle statistics, which almost always helps.
 
 
If you're looking at a capillary, spinning the capillary does help with 
PO, but just being in a capillary helps PO.
 
 
As to spinning speeds, a good guide is one revolution per data point.
 
 


Cheers

Matthew


Matthew Rowles

CSIRO Minerals
Box 312
Clayton South, Victoria
AUSTRALIA 3169

Ph: +61 3 9545 8892
Fax: +61 3 9562 8919 (site)
Email: [EMAIL PROTECTED]



--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: Quantitative analysis

2008-10-28 Thread Radovan Cerny

Martin,

The reason of your bad experience with March-Dollase can be different, 
however, Leonid was right. The March-Dollase is normalized, the 
Rietveld-Toraya not. It can be easily normalized (see for example J. 
Appl. Cryst. 28(1995)247-253) but in all Rietveld codes I know it is not.


Best

radovan




Martin a écrit :
Sorry to disagree. Experience tells me otherwise - the March-Dollase 
correction has nearly always led to poor quant results for me. It most 
certainly cannot be applied safely.
 
Martin
 
--
 
M Vickers

Dept of Chemistry
UCL




  Subject: Re: Quantitative analysis
  Date: Tue, 28 Oct 2008 02:53:20 -0700
  From: [EMAIL PROTECTED]
  To: Rietveld_l@ill.fr
 
  Dear Mario,
 
  One more possible problem of applying preferred orientation 
corrections in QPA is that not all of them are normalized. For example, 
the March-Dollase correction is normalized and can be applied safely, 
but the Rietveld-Toraya correction is inapplicable to QPA as it does not 
preserve the scale normalization.

 
  Best regards,
  Leonid
 
  ***
  Leonid A. Solovyov
  Institute of Chemistry and Chemical Technology
  K. Marx av., 42
  660049, Krasnoyarsk Russia
  Phone: +7 3912 495663
  Fax: +7 3912 238658
  www.icct.ru/eng/content/persons/Sol_LA
 


For the best free wallpapers from MSN Click here! 
http://wallpapers.msn.com/?ocid=[B001MSN42A0716B]



--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: Quantitative analysis

2008-10-28 Thread Radovan Cerny
The empirical PO corrections like March-Dollase or Rietveld-Toraya can 
correct only for fibre like PO, i.e. symmetrical around one axis. If it 
is not your case, you can make it fibre like by spinning, if you spin 
around the PO vector. If not than see J. Appl. Cryst. 28(1995)247-253.


However, there are few other limitations, which are usually completly 
ignored:


The distribution of crystallites around any pole hkl must be axially 
symmetrical either, so-called disc- or rod-shape like behavior. No way 
to do it by spinning ...


Most of implementations of these corrections in the Rietveld codes also 
assume another condition: The texture axis is parallel (or 
perpendicular) to the diffraction vector for all measured hkls. This 
condition is fullfilled only in Bragg-Brentano or Debye-Scherrer geometries.


Surprising that it still works ...


Radovan


Mibeck, Blaise a écrit :
 


I am learning QPA and am worried about PO.

 


I wonder why sample spinning isn’t discussed more.

 

I am luckily able to barrow time on a newer diffractometer with a sample 
spinner.


 

Does this reduce PO? Or completely eliminate it? There is a set up 
variable in GSAS for whether you are spinning the sample – are there 
guidelines for how many revolutions to spin the sample if you just want 
to reduce PO?


 


Thanks to all for there help!!!

Blaise

 

 

 

 


* * * * * * * * * * * * *

Blaise Mibeck

Research Scientist

Energy  Environmental Research Center

University of North Dakota

15 North 23rd Street, Stop 9018

Grand Forks, ND 58202-9018

 


Phone: (701) 777-5077

Email: [EMAIL PROTECTED] mailto:[EMAIL PROTECTED]

 

 


-Original Message-
*From:* David L. Bish [mailto:[EMAIL PROTECTED]
*Sent:* Tuesday, October 28, 2008 9:09 AM
*To:* Martin; [EMAIL PROTECTED]; rietveld_l@ill.fr
*Subject:* RE: Quantitative analysis

 

I agree that it's always best to avoid preferred orientation, but that 
is easier said than done on a routine basis.  I have personally had good 
luck with the M-D PO correction on many known samples, as long as the PO 
was not severe.


However, I imagine that Mario's problems are related to microabsorption 
in this case.  Mario, if you can re-measure your data with a Co or Fe 
tube, it would be a good test of this.


Dave Bish

At 08:51 AM 10/28/2008 -0400, Martin wrote:

Sorry to disagree. Experience tells me otherwise - the March-Dollase 
correction has nearly always led to poor quant results for me. It most 
certainly cannot be applied safely.
 
Martin
 
--
 
M Vickers

Dept of Chemistry
UCL





 Subject: Re: Quantitative analysis
 Date: Tue, 28 Oct 2008 02:53:20 -0700
 From: [EMAIL PROTECTED]
 To: Rietveld_l@ill.fr

 Dear Mario,

 One more possible problem of applying preferred orientation 
corrections in QPA is that not all of them are normalized. For example, 
the March-Dollase correction is normalized and can be applied safely, 
but the Rietveld-Toraya correction is inapplicable to QPA as it does not 
preserve the scale normalization.


 Best regards,
 Leonid

 ***
 Leonid A. Solovyov
 Institute of Chemistry and Chemical Technology
 K. Marx av., 42
 660049, Krasnoyarsk Russia
 Phone: +7 3912 495663
 Fax: +7 3912 238658
 www.icct.ru/eng/content/persons/Sol_LA 

http://www.icct.ru/eng/content/persons/Sol_LA






For the best free wallpapers from MSN Click here! 
http://wallpapers.msn.com/?ocid





--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Software Workshop EPDIC11

2008-04-11 Thread Radovan Cerny

Dear colleagues,

Did you enjoy the Software Workshop “Under the Bonnet” 
(http://www.pa.msu.edu/cmp/billinge-group/Geneva2006/), which was a part 
of the EPDIC10 conference (http://www.sgk-sscr.ch/EPDIC10/EPDIC10.html) 
-- or wish you had gone?


Here is your chance to participate in its direct successor, the software 
workshop we call “In The Toolchest” 
http://www.sgk-sscr.ch/EPDIC11/SoftwareWorkshop.html). This will be a 
part of the EPDIC11 (http://www.epdic-11.eu/) conference. The goal of 
this workshop, in contrast to the previous, is to let potential users 
know about much of the exciting developments in powder diffraction 
software so they can add new tools personal toolkit or utilize new 
features they might not know about. At this workshop will have a chance 
to learn from software developers about their latest work and perhaps 
suggest what you would like to see next.


Please, note that the deadline for the registration is 30 April 2008!

Hope to see you 18th September 2008 in Warsaw.

Radovan CernyBrian Toby  Matteo Leoni
Chairmen of the workshop ” In the toolchest”

--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: FullProf

2007-11-21 Thread Radovan Cerny


http://www.ill.fr/fileadmin/users_files/Other_Sites/Dif/Soft/fp/index.html

María Ángeles Tena Gómez a écrit :

Dear all:

I need the last version of Setup_FullProf_Suite and its manual. Can you 
help me, please?


Thank you very much in advance.
Regards

Mª Ángeles Tena
Dpto. Química Inorgánica y Orgánica
Universitat Jaume I







--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: FullProf

2007-11-21 Thread Radovan Cerny

Dear Bill,

you are fully right. That's a question for Juan:

Which link is the right one:

http://www.ill.fr/fileadmin/users_files/Other_Sites/Dif/Soft/fp/php/downloads.html

or

http://www.ill.fr/dif/Soft/fp/


Both are working but showing different versions of Fullprof Suite.

All the best

Radovan

William Bisson a écrit :

Dear all,

I just noticed looking at Radovan's email the change in the web address for
Fullprof. I'm sure when I last looked before the change in address that 
there
was a new later Windows version for the Fullprof suite than the June 
2007 now

showing on this new website? I remember when downloading it from the old
http://www.ill.fr/dif/Soft/fp/
website it came with a new Fullprof toolbar feature?

Can someone please clarify what is happening regarding Fullprof so I 
know where

to put in the redirection notice from CCP14.

Thanks
William Bisson

Quoting William Bisson [EMAIL PROTECTED]:


Dear All,

Please be aware that funding CCP14 project has ceased and can no longer
guarantee that all software is up to date. I'll put in a redirection 
notice for

Fullprof straight to ILL.

Regards
William

Quoting Alan Hewat [EMAIL PROTECTED]:


Please use the ILL download site for FullProf as given by Radovan to be
sure to obtain the latest version, Juan Rodriguez is employed by ILL as
Diffraction Group Leader.
Alan H.

Radovan Cerny said:

http://www.ill.fr/fileadmin/users_files/Other_Sites/Dif/Soft/fp/index.html 



__
Dr Alan Hewat, NeutronOptics, Grenoble, FRANCE
[EMAIL PROTECTED] +33.476.98.41.68
   http://www.NeutronOptics.com/
__






William Bisson

--
Webmaster and Administrator - CCP14
http://www.ccp14.ac.uk





William Bisson

--
Webmaster and Administrator - CCP14
http://www.ccp14.ac.uk



--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: [sdpd] software request for calculating FWHM

2007-10-09 Thread Radovan Cerny

Dear SM,

you may use the software Fullprof for that 
(http://www.ill.fr/pages/science/IGroups/diff/Soft/fp/index.html).


It plots directly the WH plot and evaluate size and strain, and does 
much more ...


Regards

Radovan

Murugesan S a écrit :

Dear All,

How can i get the FWHM values for individual peaks of the powder sample
data.  I would like the FWHM values to the Williamson Hall plot.  Any
software is available for the getting of exact FWHM values from the powder
data. Please give your suggestions and solutions.

thanking you all,

regards
SM


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--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: Powder Diffraction In Q-Space

2007-02-22 Thread Radovan Cerny

Jacco van de Streek a écrit :


Example 1. Background subtraction.
Measured: Iobs = 100 counts, so ESD = SQRT(100) = 10.
The background at that point is determined to be, say,
102. The nett intensity at that point is then 100 -
102 = -2. However, the ESD of the point does not
change as a result of the background subtraction, and
is still 10. Plotting -2 / 10 gives the correct plot.


Jacco,
here you suppose that the uncertainty (s.u.) ESDbgr of the background is 
zero. That's usually not true. If your background Ibgr is determined 
with the s.u. ESDbgr and your total intensity Iobs with the s.u. 
ESDIobs, then the s.u. ESDnet of the net intensity Inet is not 
SQRT(Iobs) but


ESDnet = SQRT(ESDIobs**2 + ESDbgr**2) = SQRT(Iobs + Ibgr)

if we suppose the Poisson statistics for the background too.

In your example ESDnet is not 10 but SQRT (100 + 102)~ 14

best regards

Radovan
--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: 3D plotting of local CIF and SHELX files in ICSD

2006-08-23 Thread Radovan Cerny

The link does not work .

Radovan

Alan Hewat a écrit :

The WWW version of ICSD can now plot your own CIF and SHELX files using Jmol. 
Advantages are:
1) It works on any type of computer
2) It is designed to automatically find and draw co-ordination polyhedra for 
inorganic structures
3) It can be used via the WWW, requires no installation, and is free :-)

Read http://localhost/icsd/help/CIF-help.html display the example YBa2Cu3O7 
structure, and then browse and plot your own CIF or SHELX files using the 
controls at the bottom of the structure display form.

Comments welcome. Alan.
_
Dr Alan Hewat, ILL Grenoble, FRANCE[EMAIL PROTECTED]fax+33.476.20.76.48
+33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/AlanHewat.htm 
_





--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Workshop Nano-materials and Powder Diffraction

2006-06-02 Thread Radovan Cerny


Call for registration

  Workshop Nano-materials and Powder Diffraction
(http://www.sgk-sscr.ch/EPDIC10/NanoWorkshop/NanoWorkshopEPDIC10.htm )

 Geneva, 31 August 2006


We cordially invite you to attend the workshop Nano-materials and
Powder Diffraction, which will be held on August 31st 2006 in Geneva,
preceding the 10th European powder diffraction conference (EPDIC-10,
http://www.sgk-sscr.ch/EPDIC10/).




On-line registration via:
https://www.symporg.com/conferences/2006/EPDIC_2006/registration.htm

We hope to see you on August 31st, 2006, 8.30 h.



Robert L. Snyder, Materials Science and Engineering, Georgia Institute
of Technology, Atlanta, GA, USA
[EMAIL PROTECTED]
http://www.mse.gatech.edu/people/faculty/snyder/snyder.html


Bogdan F. Palosz, Polish Academy of Sciences, Institute of High Pressure
Physics, Warszawa, Poland
[EMAIL PROTECTED]
http://www.unipress.waw.pl


--
Radovan Cerny
Laboratoire de Cristallographie
24, quai Ernest-Ansermet
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm


Re: Introductory presentation on PDFs

2005-04-26 Thread Radovan Cerny
: 404 894 4036
Fax: 404 894 7452 

--
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm





Re: Introductory presentation on PDFs

2005-04-26 Thread Radovan Cerny
Thank you !
Radovan
Simon Billinge a écrit:
Hi Radovan,
I am happy to oblige. You are welcome to use part or all of it for non 
commercial purposes provided, as normal, credit is properly ascribed. 
I will send it in a following email that doesn't go to the list.

If anyone else wants a canned talk on the PDF (without the words) 
please let me know and I will send you a copy. btw, the talk forms the 
basis of a chapter (with the words) in the upcoming IUCr classic on 
powder diffraction.  Look for it in the fall in your local quality 
bookshop.

Take care,
S
Radovan Cerny wrote:
Dear Simon and Angus,
I admit openly that I would be also very gratefull for some slides on 
the PDF.

With many thanks in advance
Radovan
Angus P. Wilkinson a écrit:
Dear Simon,
do you have any canned material that I could use (with 
acknowledgement) to give a brief introduction (45 minutes) to the 
PDF method. This is for use with Chemistry grad students at the end 
of crystallography course so that they have some feel for the 
information that is in the scattering data, but not in the Bragg 
peaks. Some of the material that you used at the NICEST workshop 
might be appropriate.

Thanks, Angus
At 09:57 AM 4/22/2005 -0400, you wrote:
SNS is developing a rather elaborate Portal (I think it is Al Geist 
again, who did the enotebook, working on this) system and ISIS is 
pioneering software for data curation.  These may exceed your 
needs, and right now I have the impression that it is as much 
research as construction.  Only when we start using these things 
will be find out the value.  You can get more information from 
Steve Miller at SNS. It would certainly be great to have some nice 
software application to take care of archiving and cataloging 
data...we perennially fight with this and have not found a 
satisfactory solution.  Let me know when you do...

Angus P. Wilkinson wrote:
Thanks for the e-notebook suggestion. Do none of the user 
facilities have a data management system in place for their 
instruments?
Angus

At 05:17 AM 4/22/2005 +0100, you wrote:
  Are any of you using a Laboratory Information 
Management Systems
 (LIMS) to keep track of powder diffraction and related 
measurements in a
 university or government laboratory environment?
   Alternatively, is there any good (and free) software 
available
 for archiving and managing large numbers of diffraction data 
sets from a
 multi-user instrument?

While not exactly a LIMS system - you might like to check out
the freeware Oak Ridge National Laboratory  - Electronic Notebook
Project:
  http://www.csm.ornl.gov/~geist/java/applets/enote/
It is a perl script that works via a webserver (windows or UNIX)
We use it for the C2 neutron powder diffractometer at Chalk River
(inside our intranet - so not viewable to the outside world) and 
it is
brilliant. (especially if you have a habit of forgetting where 
you put
down your paper notebook - or have multiple people using an 
instrument)
If travelling or moving from building, (or overseas at a conference)
it is easy to find and add information. It
does not have 100% of the features I would like (and a few annoying
nuances) - but it gets the job done (ability to search text,
notarise entries (so they cannot be modified or deleted) - add 
photos,
zip files, EXCEL files, zipped data, zipped GSAS results files, 
etc).

It does require some discipline to use it - especially if in a rush
or multi-tasking.
For adding hand drawn pictures - using a USB INTUOS drawing 
tablet is
probably the most appropriate as it does not need extra batteries.

  http://www.wacom.com/
Lachlan.
--
---
Lachlan M. D. Cranswick
Contact outside working hours /
  Coordonnees en dehors des heures de travail:
E-mail / courriel: [EMAIL PROTECTED]   Home Tel: (613) 584-4226
Mobile/Cell: 613 401 3433   WWW: http://lachlan.bluehaze.com.au/
P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0
(please use clear titles in any Email - otherwise messages might
accidentally get put in the SPAM list due to large amount of junk
Email being received. If you don't get an expected reply to any
messages, please try again.)
(Essayez d'utiliser des titres explicites - sans quoi vos messages
pourraient aboutir dans un dossier de rebuts, du fait de la quantite
tres importante de pourriels recue. Si vous n'obtenez pas la reponse
attendue, merci de bien vouloir renvoyer un message.)


Dr. Angus P. Wilkinson  School of 
Chemistry and Biochemistry
Prof. Chemistry and BiochemistryGeorgia 
Institute of Technology
Prof. Materials Science and Engineering 770 State St.
Atlanta, GA 
30332-0400
Tel: 404 894 4036
Fax: 404 894 7452


--
Prof. Simon Billinge

Re: Hydrogen positions from lab-PXRD

2005-02-23 Thread Radovan Cerny
Dear Leonid,
you can have a look on LiBH4 published in Journal of Alloys and 
Compounds 346 (2002) 200205.
I know, hydrogen is nearly like heavy atom ...

Best regards
Radovan
Leonid Solovyov a crit:
Dear All,
Can anybody give a reference to a successful unconstrained Rietveld
refinement of H-atom positions from laboratory XRD data?
Thanks in advance,
Leonid

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--
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm





Re: Next Endeavour version without Hofmann potential

2004-07-09 Thread Radovan Cerny
One more cent to the recent discussion on the Hofman potential.
Alan, you have stopped the discussion saying that you are responsible 
for the content of this mailing list. I hope not. If some journals 
publish the opinions of their readers they always add a notice that the 
ideas expressed in this message are not necessarily the ideas of the 
journal. I hope that it is like this with the mailing lists. And if not 
I propose that it is like this. You are responsible for the technical 
management of the Rietveld mailing list not for its content. Your server 
could probably also add such a notice to the subject header of every 
message.
It is only the person signing the message who is responsible for its 
content.

Is it correct?
Radovan
--
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: Responsibility for the content of the Rietveld mailing list

2004-07-09 Thread Radovan Cerny
Yes, I fully agree with you, Alan.
Yes, the person signing messages to the Rietveld list is responsible for their content. As you 
know, many mailing lists are filtered by a moderator. This is also the case for 
printed journals, which you gave as an example - the editor chooses to print letters, but often 
chooses not to print them. The Rietveld list has no moderator; you will see your messages posted 
automatically as soon as you send them. I have no control over such messages.
That's absolutely correct, and I wellcome that there is no moderator 
on the Rietveld mailing list. It means for example that we are not at 
all obliged to follow you if you say stop the discussion. And you have 
no technical tools to prevent us from continuing :-)

I hope it will stay like that.
Best wishes
Radovan
--
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm




Re: Next Endeavour version without Hofmann potential

2004-07-08 Thread Radovan Cerny




Ludwig,

defending the ideals is the best thing one can do in his life. With the pragmatic
view, you propose, we would stay till nowadays "on the trees eating bananas".

Radovan

Ludwig Keller a crit:

  
Armel: as in the past such debates are mute and go nowhere; these days, fame and
fortunes are gained by those who copy the fastest and most efficiently or as one
of your most brilliant countrymen, H. Balzac, put it: "behind every fortune
there is a crime"; once you accept this you can go on with life... and don't
have to waste your time defending ideals which seem to be a thing of the past;

L. Keller




Armel Le Bail [EMAIL PROTECTED] on 07/07/2004 05:23:06 AM

Please respond to [EMAIL PROTECTED]

To:   [EMAIL PROTECTED]
cc:



  
  
"Your operating model... is a stellar example of how one might integrate
with MySQL while still adhering to confines of the GPL or in other words,
managing to keep your product open source".

  
  
Thanks for the confirmation.
Exactly what I said : advertisement for extremely good
commercial products. "Stellar example", wow. Sure, nothing
is comparable, the product has not any competitor. Only
one star in the sky. You cannot look elsewhere. The star is
the most brilliant one. Impossible to be disappointed.

Adding 2 more cents about the possibility for a special
treatment in scientific journals of these manuscripts which
are totally devoted to the presentation of a commercial
software or of a commercial database (any commercial
product, including the NIST standard reference materials,
diffractometers, etc).

If all these papers in scientific journals on commercial software,
which you will never be able to afford, were paid as advertisement
pages by the software vendors, this would decrease the cost
of the journals for all peoples. In a sense, the mass is paying
for the advertisements of Acelrys (etc). Just like if your newspaper
was full of advertisements for Porsche, Ferrari, BMW and Mercedes
cars (not any french car here) and like if the cost of a sample of the
newspaper was including the cost of these advertisement pages.
We all know that without advertisments, these newspapers would
be 3 or 4 times more expensive.

Advertisements is the rule for the presentation of diffractometers
and so on, why not for  any commercial product, including the software
and databases ? Including the FIZ-Karlsruhe-NIST-ICSD stellar
example ?

I just try to help to make a more clear difference between
the knowledge traditionally shared between scientists,
without restriction, and the money-making knowledge
sold by companies having sometimes a "you can't do this
for that" language.

Armel









  


-- 
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm







Re: GSAS informations

2004-04-26 Thread Radovan Cerny
Dear Bob and Jon,
one reply from the public is: come to share your and to get other ideas 
to the meeting Size-Strain IV (http://www.xray.cz/s-s4/), a satelite 
workshop of the EPDIC-9 (http://www.xray.cz/epdic/), end of this summer 
in Prague.

The thinks can be even more complex: The supperposition of narrow and 
broad peaks can come not only from the size-strain symmetry lower than 
Laue symmetry (Andreas's example for the polycrystal), but also from a 
non-homogeneous distribution of lattice defects (for example 
dislocations), even in the monocrystal.

See you in Prague
Radovan
Von Dreele, Robert B. a écrit:
Jon,
I risk a public reply here. One possibility everyone should be open to is that a real phase change has 
occured during some experimental manipulation of your sample. Some phase changes are quite subtle and 
involve only slight (and at first sight) quite odd line broadening. Higher resolution study sometimes 
reveals a splitting of these peaks which is then taken as a sign of a phase change. However, without this 
the linebroadening is sometimes well described by various anisotropic models (and sometimes not!). 
Historically, one only need reflect on the work done over many years on various high Tc superconductors 
and their relatives to know what I mean. Andreas does have the right idea about random powders but solid 
polycrystalline materials (e.g. metal bars) are a different matter especially if they have been 
worked because the various crystallites are no longer in equal environments. 
Fortunately, the kind of stuff that happens in metals is generally much less of a problem i!
n the other kinds of materials one studies by powder diffraction so models used in 
Rietveld refinements can be rather simplified.
Bob Von Dreele

From: Jon Wright [mailto:[EMAIL PROTECTED]
Sent: Mon 4/26/2004 3:45 AM
To: [EMAIL PROTECTED]

... to answer to your (too) long questions. May be later, OK?
Going back to this quartics versus ellipsoids peak broadening stuff,
maybe I can summarise:
Why should the distribution of lattice parameters (=strain) in a sample
match the crystallographic symmetry? If the sample has random, isolated
defects then I see it, but if the strains are induced (eg: by grinding)
then I'd expect the symmetry to be broken. Suggests to me the symmetry
constraints should be optional, and that the peak shape function needs
to know about the crystallographic space group and subgroups. Either the
program or the user would need to recognise equivalent solutions when
the symmetry is broken (like the star of k for magnetic structures).
Why would anyone have anything against using an ellipsoid? That same
function can be described by the quartic approach, it just has less
degrees of freedom.
In short, I don't understand why there is such a strong recommendation
to use the quartics instead of ellipsoids or why the symmetry is not
optional. I'm still persuing this because I have looked at something
with a very small anisotropic broadening which seems to fit better with
an ellipsoid which breaks the symmetry compared to a quartic which doesn't!
Thanks for any advice,
Jon


 

--
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm





Re: software for detemining dislocations density

2004-04-19 Thread Radovan Cerny
Dear Angel,

to my knowledge there is no easily available Rietveld program with 
dislocation broadening implemented. Wu et al. (Wu, E., Kisi, E. H.  
Gray, E. Mac. A., 1998, J. Appl. Cryst. 31, 363-368) have used their 
version of Rietica. For the last news on the availability of this 
program you may contact the authors or Mark Pitt ([EMAIL PROTECTED]) who 
continues to develop the program.

You may also have a look on the program Maud 
(http://www.ing.unitn.it/~luttero/maud/index.html), and on the works of 
P. SCARDI, and M. LEONI, Whole powder pattern modelling. Acta 
Crystallographica A58 (2002). 190-200.

You may also do the individual profile fitting, and work then with 
obtained line breadths. In this case I have a small Fortran program (J. 
Appl. Cryst. 33, 2000, 997-1005 ), which does the dislocation densities 
fitting for the selected dislocation systems in the hexagonal case 
(easily modified for cubic).

Best regards

Radovan

[EMAIL PROTECTED] a écrit:

Dear colleages,

Could any of you tell me if there exists a free software to calcalate 
densities of dislocations from the width or integral breadth of 
individual the X-ray diffraction profiles?

Regards.

Angel Luis.

 

--
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm







Re: density of dislocations from the lattice microstrains

2004-04-07 Thread Radovan Cerny
Dear Angel L.,

the bible is:
Krivoglaz, M. A. (1969). Theory of X-ray and Thermal Neutron Scattering 
by Real Crystals. New York: Plenum.

and for useful formula you can have a look on some of the following 
publications (the list is definitely not complet):
Wilkens, M. (1970). Phys. Status Solidi A, 2, 359-370.
Klimanek, P.  Kuzel, R. Jr (1988). J. Appl. Cryst. 21, 59-66, 363-368.
Klimanek, P.  Kuzel, R. Jr (1989). J. Appl. Cryst. 22, 299-307.
Dragomir  Ungar (2002) J. Appl. Cryst. 35, 556-564.
Dragomir  Ungar (2002) Powder Diffraction. 17, 104-111.

and some applications can be found in:
Wu, E., Kisi, E. H.  Gray, E. Mac. A. (1998). J. Appl. Cryst. 31, 363-368.
Cerny R., Joubert J.-M., Latroche M., Percheron-Guégan A. and Yvon K. J. 
Appl. Cryst. 33(2000)997-1005

Hope it helps

Radovan

[EMAIL PROTECTED] a écrit:

Dear colleages,

Could any of you give the details about the procedure (equations, 
methods) to deduce the density of dislocatins from the lattice 
microstrains obtained from the Stokes and Wilson or variance or 
integral breadth methods.

Thanks in advance.

Sinverely yours,

Angel L.

 

--
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm







Re: Choosing origins

2004-04-01 Thread Radovan Cerny
I asked a related question on sci.techniques.xtallography a few weeks 
ago, but have yet to hear anything, misinformation or otherwise. If 
anyone here can give me some pointers, I'd be very grateful. I just 
want to find all the allowed equivalent origin choices for comparing 
structures, and I'm wondering if there is a way to choose a specific 
one (for example in terms of the phases of certain reflections?).

Dear Jon,

for comparing the structures (I suppose that the idea is to say whether 
two structures are isotypic or not) you may consider the works by Parthe 
and Gelato on standartization of crystal structures:

Acta Cryst. A40 (1984) 169-183
Acta Cryst. A41 (1985) 142-151
J. Appl. Cryst. 20 (1987) 139-143
Best

Radovan

--
Radovan Cerny  
Laboratoire de Cristallographie
24, quai Ernest-Ansermet  
CH-1211 Geneva 4, Switzerland
Phone  : [+[41] 22] 37 964 50, FAX : [+[41] 22] 37 961 08
mailto : [EMAIL PROTECTED]
URL: http://www.unige.ch/sciences/crystal/cerny/rcerny.htm