Re: Legendre polynomial coefficient

Hi Francois Reflection mode at a synchrotron? Does that mean you have the beam coming in at a fixed angle with respect to the specimen, and then collecting all the angles? Because of the change in specimen volume with angle, you need to modify the calculated intensities, as most (all?) Rietveld

Re: NIST-676a

ill.fr On > >>> Behalf Of Reinhard Kleeberg > >>> Sent: Monday, November 13, 2023 1:51 AM > >>> To: rietveld_l@ill.fr > >>> Subject: Re: NIST-676a > >>> > >>> We are using Baikowski CR1 > >>> https://www.baikowski.com/en/serie/cr/ N

Re: Misconduct

of this technique to crystallography. > > > Dr Alan Hewat, NeutronOptics > Grenoble, FRANCE (from phone) > alan.he...@neutronoptics.com > +33.476984168 VAT:FR79499450856 > http://NeutronOptics.com/hewat > _______ >

Re: Misconduct

Hard disagree here. You're using crystallographic parameters to calculate the (intensities and positions of the) pattern. To me, that's the core of Rietveld refinement. You need to apply a peak shape model. Why not apply a model from which you can extract crystallite parameters? QPA can then

Re: Excluding phases from weight percent calculation

Hi Claire It sounds like you're using the Hill/Howard algorithm for quantification. You just need to not put the details of the SiO2 phase you're using into the summation. This is equivalent to removing the ~90% attributed to the capillary, and renormalising to 100% Matthew On Tue, 14 Nov

Re: NIST-676a

I would use any good single-crystal structure to model the pattern. Refine cell params as necessary. I would use the NIST certificate as a starting point, but not an end point. On Mon, 13 Nov 2023 at 13:07, SMUDUT wrote: > Thank you Matthew, > Really appreciate! > What about cell parameters and

Re: NIST-676a

Hi Matej You can try IMS135 - high purity alumina. https://imstandards.com.au/products/ It was certified against some SRM676a we already had in the lab. Matthew On Sun, 12 Nov 2023 at 22:42, Matej Dolenec wrote: > Dear all, > > I am trying to buy NIST-676a but unfortunately unsuccessful

Re: Fitting an unknown amorphous phase

Hi Claire If you just model the phase with generic peaks, and no scale factor, it will be excluded from the Hill & Howard quantification algorithm. You're now in relative weight fraction world, and everything is scaled to 100%. You could also try DDM (Toraya 2016 and others) if you're keen, but

Re: Step-like basline

Bad quality mono is always possible. I've got kb coming through with a current instrument. On Thu, 7 Sep 2023, 18:56 Reinhard Kleeberg, < kleeb...@mineral.tu-freiberg.de> wrote: > Hm, as Philips systems at this time always had combined a > scintillation counter with a diffracted beam graphite

Re: [EXTERNAL] Re: [EXT] [External] Re: Step-like basline

i or >> >>>>>> similar). >> >>>>>> Greetings >> >>>>>> Reinhard >> >>>>>> >> >>>>>> Zitat von Habib Boughzala > >>>>>> <mailto:boughz...@yahoo.com>&g

Re: [EXT] Re: [External] Re: Step-like basline

Topas can model them quite well. The functionality was introduced in version 5. On Mon, 4 Sep 2023, 00:54 Kurt Leinenweber, wrote: > Hi, Are these things modeled in Rietveld programs, by chance? It seems > like a lot of baggage to put in a refinement but if it makes the results > better… > >

Re: Step-like basline

That's a k beta peak followed by a metal foil absorption edge followed by the K alpga peak. On Sun, 3 Sep 2023, 14:50 Shay Tirosh, wrote: > Dear Rietvelders > I am attaching a zoom-in on a diffraction profile. > My question is what is the origin of the step-like profile next to a very > large

Re: ITC scattering factors: Table 6.1.1.1: Ne

ious why any > crystallographer would care. > > Best to all, > Peter > > ** > Peter W. Stephens > SUNY Distinguished Professor Emeritus > Department of Physics and Astronomy > Stony Brook University > > > > > On Tue, Apr 11, 2023 at 7:12 AM Matthew

ITC scattering factors: Table 6.1.1.1: Ne

Hi all Does anyone have current/past editions of IT volume C lying around? I think there is a typo in the scattering factors for neutral Ne in Table 6.1.1.1. I have the 3rd edition (2004) For s=0.60 and 0.65, the scattering factor is given as 2.517. From Cromer & Mann (1968)*, I'd expect the

Re: scattering factor for O2- ?

tion or two, easily swamped by experimental artifacts, one > just does not see any difference. > > I personally use only neutral atom form factors. > > Brian > > > On Feb 21, 2023, at 4:10 AM, Matthew Rowles wrote: > > Thanks all > > It looks like fat fingers all

Re: scattering factor for O2- ?

t; > > I am pretty sure, this is > > > > “On the atomic scattering factor for O2-“ > > E. Hovestreydt > > > > Acta Cryst. (1983). A39, 268-269 > > https://doi.org/10.1107/S0108767383000550 > > > > I don’t have the paper at hand, unfortunately. > >

scattering factor for O2- ?

Hi all I've been looking at atomic scattering factors recently, and in particular, the 11-coefficient parameterisation by Waasmaier and Kirfel [1]. In their paper, they give a parameterisation for O and O-, but in tables I can find online (eg libdiffpy/f0_WaasKirf.dat at master ·

2023 IUCr Microsymposium “Industrial and Engineering Powder Diffraction”

Dear fellow powder diffractionists, We would like to encourage you to consider submitting an abstract to the 2023 IUCr Microsymposium “Industrial and Engineering Powder Diffraction”, which is sponsored by the Commissions on Powder Diffraction and Neutron Scattering, and chaired by Matthew Rowles

Re: "2d materials don't exist" editorial??

> 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 :* Mike Glazer > *Envoyé :* vendredi 30 décembre

QPA calculation from Rietveld refinements

Hi all Are there any Rietveld programs that use the Bish and Howard approach directly (instead of Hill & Howard) to calculate QPA? ie w_i = s_i * rho_i / Sum(s_j * rho _j) instead of w_i = S_i * Z_i * M_i * V_i / Sum( S_j * Z_j * M_j * V_j) where w_i - weight fraction of phase i s_i - Bish &

Re: "2d materials don't exist" editorial??

__ > Dr Alan Hewat, NeutronOptics > Grenoble, FRANCE (from phone) > alan.he...@neutronoptics.com > +33.476984168 VAT:FR79499450856 > http://NeutronOptics.com/hewat > ___________ > > > On Sun, 25 Dec 2022, 01:16 Matthew Rowles, wrote: > >> I d

Re: "2d materials don't exist" editorial??

ppy New Year for all. > > Leo > > El sáb, 24 de dic. de 2022 05:01, Matthew Rowles > escribió: > >> Hi all >> >> I think this is the one >> >> https://scripts.iucr.org/cgi-bin/paper?S1600576721001606 >> >> Matthew >> >>

Re: "2d materials don't exist" editorial??

Hi all I think this is the one https://scripts.iucr.org/cgi-bin/paper?S1600576721001606 Matthew On Fri, 23 Dec 2022, 10:00 Matthew Rowles, wrote: > This might be it, but the link is to the iucr homepage: > > Google: "letter to the editor" two-dimensional "lay

Re: "2d materials don't exist" editorial??

This might be it, but the link is to the iucr homepage: Google: "letter to the editor" two-dimensional "layer groups" graphene iucr [image: image.png] On Fri, 23 Dec 2022 at 09:53, Matthew Rowles wrote: > Hi all > > A while ago (months, years??) I recall r

"2d materials don't exist" editorial??

Hi all A while ago (months, years??) I recall reading an editorial or letter to the editor about materials being referred to as "2D", and how they're actually 3D, and just periodic in the plane, and should be referred to as 2P and a relevant layer group. Does anyone recall such a thing? Thanks

Re: Generating space group general positions - issues implementing Shmueli (1984)

e second > generator to all previously > generated position and so on. You do not need a recursive algorithm to > generate all positions. for > special positions, you can terminate once a previous coordinate is > reproduced. > > Feel free to check out the generators and the generat

Generating space group general positions - issues implementing Shmueli (1984)

riasen [2]. Can anybody help point me in the right direction? Thanks Matthew Rowles [1] Acta Cryst (1984), A40, 567-571 and International Tables, Vol. B, Chapter 1.4 [2] Theory of X-Ray Diffraction in Crystals (1967), Ch. 2. P4C393 = (P,t) [ 0 -1 0 | 1/4 ] [ 1 0 0 | 3/4 ] [ 0 0 1 | 1/4 ] (

Call for ideas for additions to the powder diffraction dictionary for CIF

to the powder dictionary. Any potential changes/additions must by signed off by 31 Dec for inclusion in the next revision. Regards Matthew Rowles Adjunct Research Fellow, Curtin University Consultant to the Commission on Powder Diffraction Technical Specialist (Mineralogy), Intertek

Re: Making a permanent reference sample from SRM 640 or 660?

> > > > > 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 > > https://www.nist.gov/people/james-p-cli

Making a permanent reference sample from SRM 640 or 660?

of any websites , books, or papers describing such a thing? Thanks Matthew Rowles ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail

Re: Topas error

Hi Davide I have come across that type of error before, but not in that context (I think). Are you able to share your input file/data? I can try on my topas and see if it works. Matthew On Sun, 26 Jun 2022, 15:17 , wrote: > Good morning, > > I have got a problem with Topas 5. When I try to

Re: Re: NIST SRM656 Analysis

Queensland University of > Technology > *Address:* Level 6, P Block, Gardens Point campus, 2 George St Brisbane > QLD 4000 > *Tel:* +61 7 3138 1904 | *Mob:* 0452 571 680 > *Email:* tony . > w...@qut.edu.au| > *Web:* www.qut.edu.au/ife/carf > > > 在 2022-04-27 15:55:28

Re: NIST SRM656 Analysis

Yep. The sample is supposed to contain 87.4 wt% alpha-Si3N4, 3.0 wt% beta-Si3N4 and 9.6 wt% amorphous. Matthew On Tue, 26 Apr 2022 at 20:06, Martin Vickers wrote: > Just a point of interest you seem to have a few impurity peaks > possibly from Si6N8 (COD entry 96-210-2554 seems to match

Re: NIST SRM656 Analysis

e. Additionally, background is a major issue > as I have found especially with amorphous materials present background > algorithms do not do a very good job and often create the background by > hand. > > Regards, > Ed > > On Tue, Apr 12, 2022 at 5:14 AM Matthew Rowles wrote: >

Re: NIST SRM656 Analysis

> > > > Has anyone done a proper round-robin on amorphous quant (by any methods > actually)? There have been some RR’s for crystalline mixtures I know, but I > can’t remember seeing one for crystalline+amorphous samples. > > > > > > jools > > > >

Re: NIST SRM656 Analysis

s? Do things like surface roughness > somehow not > matter? > > Best > > Jon > > > > > On 13/04/2022 11:56, Matthew Rowles wrote: > > Thanks Tony > > > > When I add the absorption edge correction to the silicon nitride model > (and add > > beta-silicon

Re: Re: NIST SRM656 Analysis

| > *Web:* www.qut.edu.au/ife/carf > > > At 2022-04-13 13:00:44, "Matthew Rowles" wrote: > > Hi all > > Thanks to those that have replied off-list. > > I've managed to jiggle things around and get various answers. If you want > an answer between -14 a

Re: NIST SRM656 Analysis

2 x =1/3; y =2/3; z 0.25 occ N 1 beq 0.326 site N2 num_posns 6 x 0.3337 y 0.0323 z 0.25 occ N 1 beq 0.314 On Tue, 12 Apr 2022 at 17:13, Matthew Rowles wrote: > Hi all > > I've collected some more data, and am still getting spurious results, and > by spurious, I mean -5

Re: NIST SRM656 Analysis

://raw.githubusercontent.com/rowlesmr/pdCIFplotter/changing-str-to-float-conversion/data/row_Cu_al656.xy Thanks Matthew On Wed, 16 Mar 2022 at 21:13, Matthew Rowles wrote: > Hi List People > > Do any of you use NIST SRM656 in your quantitative analysis quality > control? > > I'v

NIST SRM656 Analysis

the same results as given on the certificate using a siroquant model, but I don't know the provenance of the HKL files used in the analysis. Thanks in advance Matthew Rowles ++ Please do NOT attach files to the whole list Send commands

Re: Request for help for anyone who happens to have a copy of the AIP volume Neutron Scattering from 1981

Hi Martin I've got access! What do you want? Matthew On Thu, 11 Nov 2021 at 10:34, Martin Dove wrote: > Hello > > Does anyone on this list have a copy of, or easy access to, the 1981 AIP > Conference Proceedings 89 entitled Neutron Scattering, from a conference in > 1981. > > I can’t get hold

Re: separation of large from small particles in a powder

gt; Profile <http://www.bgs.ac.uk/staff/profiles/0778.html> | *Twitter > <https://twitter.com/SimonKempBGS>* | Research Gate > <https://www.researchgate.net/profile/Simon_Kemp2> | Google Scholar > <https://scholar.google.co.uk/citations?user=UcipPfUJ=en> >

Re: Clay sample preparation

; > > British Geological Survey | Nicker Hill | Keyworth | Nottingham NG12 5GG | > UK > > > > > > Profile <http://www.bgs.ac.uk/staff/profiles/0778.html> | *Twitter > <https://twitter.com/SimonKempBGS>* | Research Gate > <https://www.researchgate.net/pro

Clay sample preparation

suspension, what is the best way to get at the clay? Leave it settle more? Evaporate the water? (I’m also in the middle of commissioning a spray-drier, so that will help with the random mounts.) Thanks Matthew Rowles ++ Please do NOT attach

COD licence terms?

Hi all I'm trying to find the licence that the data on the COD is released under. On the front page, it says "All data on this site have been placed in the public domain by the contributors.", but I'm unable to find any actual licence text or other such statement on the website. Can anyone

Re: RE: Software re-binned PD data

Hi Tony If you want to have a look at what the uncertainties are doing, then try scanning over a peak a couple of dozen times (maybe with a few different mA settings on the tube, maybe with some different step times) to collect a range of different intensities. The standard deviation of the "raw"

Re: Simultaneous refinement of multiple atoms sharing same site

Our chemical engineers like to make perovskites with about 6 elements in two sites for their solid state fuel cells... On Mon, 2 Sep. 2019, 16:15 Le Bail Armel, wrote: > If more than 2 atoms sharing the same site, then fire the chemist... > > Armel >

Re: Literature on Rietveld limitations in nano materials

We've seen that asymmetric profile in our graphene simulations. . How many 1000s of atoms can debussy/discus reasonably deal with? Matthew On Thu, 6 Jun. 2019, 19:39 Reinhard Neder, wrote: > Dear Mr Girgsdies, > > Off hand I am not aware of any critical discussion. Let me add a few >

Re: Occupancy factors for mixed site in TOPAS

atom of 0/1, and all should work. I'll send you a screen shot off-list, lest I get in trouble for sending attachments. Matthew Rowles On Tue, 19 Feb 2019 at 18:04, François Goutenoire < francois.gouteno...@univ-lemans.fr> wrote: > Dear Rietveld users, > > One more question ! I am

Re: getting intensities from multiple powder pattern

A second vote for Topas. You can have multiple hkl phases and do a Pawley refinement. The intensities can be given the same keyword, which forces them to have the same value. You then refine a scale factor on patterns 2-5, with the 1st one fixed at 1. Matthew On 6 June 2018 at 17:02, Norberto

Re: Si Zero-Background Holder Pattern subtraction in GSASII

It may not be giving bragg peaks, but our zero bkg holder definately has some structure in the bkg that we need to take into account for some specimens. Matthew On 3 Feb 2018 00:41, "Toby, Brian H." wrote: > Have you looked at this: https://subversion.xray. >

Textbook for undergraduate XRD course?

yder, and a few others I've just found this book: Pecharsky, V. K., and P. Y. Zavalij. 2009. Fundamentals of Powder Diffraction and Structural Characterization of Materials. 2nd ed: Springer. It seems pretty good. Any other suggestions? Matthew Rowles PhD Lecturer | Department of Phy

IUCr 2017

Hi all Is anyone at the IUCr meeting? It would be good to say hi to people. Matthew ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body

Re: Thin film thickness measurements using sample displasment

Hi Shay Not only specimen displacement, but also line broadening and relative intensities. They will all depend on the layer thickness. I don't know how well it would work, especially as WC is quite a heavy absorber, but in principle, it could. You could also try fixed incident been geometry

Re: 2-teta shift due to sample displacement in parallel beam

J. Appl. Cryst. (2003). *36* , 926-930 https://doi.org/10.1107/S0021889803006757 Use of double GoÈbel mirrors with high-temperature stages for powder diffraction: a strategy to avoid severe intensity fade Pamela S.

RE: 2-teta shift due to sample displacement in parallel beam

The only affect that specimen displacement should have on intensities with a parallel beam is a diminution sure to the diffracted beam being so far away that the parallel plate collimator cuts of the beam. If you don't have any diffracted beam optics, then that won't be an issue, but then you

Re: Parafocussing definition?

> page 222 ff. > > > > Cheers, > > > > Arnt > > > > *From:* rietveld_l-requ...@ill.fr [mailto:rietveld_l-requ...@ill.fr] *On > Behalf Of *Eduard E. Levin > *Sent:* Montag, 2. Mai 2016 13:21 > *To:* Cline, James Dr. (Fed); Matthew Rowles >

Parafocussing definition?

Hi all I've been trying to find a good explanation of what parafocussing (wrt Bragg-Brentato geometry) actually is, but haven't been able to find one. Klug and Alexander just reference Brentano's papers. "The Basics of Crystallography and Diffraction" 2nd ed say that B-B geometry is

Re: Air scatter blocker

) devices from colleagues. Regards, Robert , 30 Jul 2015 11:53:15 +0800 schrieb Matthew Rowles rowle...@gmail.com: Hi Jilin You could probably add a note to your input file. Not everything you use in your hardware can be either properly modelled, or influence the pattern significantly. Do

Re:Re: Air scatter blocker

, Dr. Xiaodong(Tony) Wang XRD Application Scientist Bruker Singapore Pte. Ltd. At 2015-07-30 21:29:40, Matthew Rowles rowle...@gmail.com wrote: Hi Robert Exactly! If installed properly, it doesn't affect anything except the background. I had a nice spreadsheet setup to give me knife heights

Re: Air scatter blocker

Hi What do you mean by handle it? If the knife edge is correctly set up, the only thing that should change is the background. Matthew Rowles On 30 Jul 2015 3:04 am, ji zhang jilin_zhang_hous...@yahoo.ca wrote: About ten years ago, I was working on a D4 with lynx eye, had to put an air

Re: source of diamond powder for internal standard

Hi Tony I think we used diamond polishing powder when I was at CSIRO. Lots of different sizes available. Matthew On 19 Jun 2015 3:13 pm, Tony Raftery a.raft...@qut.edu.au wrote: Anyone, Can someone tell me where to source diamond for use as internal standard. It needs to be ‘ideal’ –

Re: Powder Diffraction Discussion Group on Facebook

Found the selfie! '''++' +#+##+ +##++#

RE: regress in crystallographic good practices and knowledge

Hi Kurt Maybe the paper by Bridget Ingham would be of interest: Statistical measures of spotiness in diffraction rings. Just an idea. Matthew Hi all, In my defense, 10 of the 12 messages relating to this topic have had their footers attached. I will try to figure out how to get rid of it for

Re: Does analysis done in Bragg Brentano geometry holds for other geometries?

With regards grazing incidence, it also depends on the diffracted beam optics, but it does hold, after correcting for instrumental effects. have a look at one of my papers http://dx.doi.org/10.1107/S0021889810007673 On 18/07/2014 4:21 AM, Łukasz Kruszewski lkruszew...@twarda.pan.pl wrote: Hi.

Zero background holders

I hope this topic is ok. Is the Gem Dugout still operational? I'm pricing some zero background holders for my lab. If they aren't, are here're any other suppliers of note? Thanks Matthew ++ Please do NOT attach files to the whole

Re: PO corrections in trigonal space groups?

/solovyovleonid *** From: Matthew Rowles rowle...@gmail.com javascript:_e(%7B%7D,'cvml','rowle...@gmail.com'); To: Sitepu, Husinsyah husinsyah.sit...@aramco.com javascript:_e(%7B%7D,'cvml','husinsyah.sit

PO corrections in trigonal space groups?

Hi all I have a sample containing a fraction of calcite. My research tells me that calcite cleaves on {10-11}. How can I express this as an hkl for the March-Dollase PO correction? By inspection, {104} is the direction that orients. Is that correct? How can I derive that? Thanks Matthew

Re: PO corrections in trigonal space groups?

, You would perhaps prefer physically meaningfull PO correction using standard functions, at disposal in Maud. If you can give me an ascii double column of your data I'll give it a trial. daniel Le 25/03/2014 11:43, Matthew Rowles a écrit : Hi all I have a sample containing

Re: N Beta in TOPAS Full Axial Model

From the Tech Ref: [axial_n_beta #20]: Define the number of rays emanating from a point X-ray source in the axial plane. Larger values for axial_n_beta increases both accuracy and calculation time. Looks like Alan is doing some sort of ray tracing to calculate the peak profiles. On 20 December