As it seems that ALL ADP values in the structure are simultaneously high, I am afraid that there might be some instrumental/overall angle-dependent factor (absorption, polarization etc.) incorrectly treated. 30.08.2018, 09:03, "Leopoldo Suescun" :Dear Maxim,I have a large number of structures
quality and simultaneously can
clearly recognize two types of shift, refine sequentially and (you can do this
in
Fullprof) set as low shift (via parameter code) as possible - this
would make the refinement a bit more stable.
Sincerely,
Maxim.
_
Maxim V. Lobanov
Department
mentioned a high value of refined
isotropic
ADPs (2.5), this could indicate some inappropriateness of the model: e.g.
occupancy / occupancy
distribution, which is strongly correlated with ADPs.
Sincerely,
Maxim.
_
Maxim V. Lobanov
Department of Chemistry
Moscow State University
loba
.
_
Maxim V. Lobanov
Department of Chemistry
Moscow State University
loba...@icr.chem.msu.ru
Friday, February 14, 2014, 7:40:35 PM, you wrote:
Hello all,
I use Rietveld primarily for quantitative phase analysis of rock
samples. We collect XRF and XRD data on our samples
,
Maxim.
Maxim V. Lobanov
Inorganic Crystal Chemistry lab.
Moscow State University
mailto:loba...@icr.chem.msu.ru
++
Please do NOT attach files to the whole list alan.he...@neutronoptics.com
Send commands
Another good line profile standard is NAC (Na2Ca3Al2F14).
It's been discussed on the list long ago where one can get this material:
http://www.mail-archive.com/rietveld_l@ill.fr/msg01824.html
But (facing the same problem with unavailability of LaB6 from NIST), if
somebody could propose a good
the same:
Y=0.0323 and X refines to zero.
Maybe this helps...
Sincerely,
Maxim.
-Original Message-
From: Huy LE-QUOC [mailto:huy.le-q...@lpsc.in2p3.fr]
Sent: Monday, February 08, 2010 1:51 PM
To: Maxim V. Lobanov
Subject: Re: What is a good sequence for refinement of (U,V,W) of a multiphase
Actually, V and W reflect instrumental broadening - so better to be refined
globally or fixed at the values refined with a standard (LaB6 or similar).
U is a mixture of instrumental contribution and Gaussian strain broadening term
- so, can de different for three phases. But practically for such
Dear Peng,
You can simply use rawplot within GSAS package - then play around with export
options.
I used to write a small software doing that in automatic way (calling rawplot
and doing some extra operations - I used it to convert the TOF data into
pseudo-CW to compare with X-ray and CW
Dear colleagues,
I am wondering if it is possible to export fitted profile from Xfit as ASCII
(2theta/Intensity).
This may be somehow similar to Topas, but I don't know if commands like
file_out are working in Xfit (at least I failed to make it working so far).
Sincerely,
Maxim.
As far as I understand, the major issue is that BG subtraction changes the
error statistics (accordingly, weights applied in calculating function to
minimize...). It is also somewhat arbitrary how you choose the BG line - so,
you can easily subtract part of Bragg contribution from base of peak
Dear colleagues,
one question on that:
U and W should be instrumental constants that will not change with sample,
while V can have both an instrumental and a residual stress component.
as far as I understand, the strain broadening term should have FWMM~theta
dependence, i.e. Lorentzian Y
] and the formulae are
described in Page 12 of the DDMguide.
Note, however, that these estimations are valid only for simple crystal size
distributions.
Best regards,
Leonid
--- On Thu, 11/13/08, Maxim V. Lobanov [EMAIL PROTECTED] wrote:
From: Maxim V. Lobanov [EMAIL PROTECTED]
Subject: RE: question
Message-
From: Nicolae Popa [mailto:[EMAIL PROTECTED]
Sent: Tuesday, October 21, 2008 3:48 PM
To: Maxim V. Lobanov; rietveld_l@ill.fr
Subject: Re: question on size-strain analysis
Hi,
Besides strain and instrument also size broadening can be close to a
Gaussian if the crystallite size
Dear Brajendra,
There are some freeware programs that can generate symmetry-allowed
magnetic configurations, and are capable of creating Fullprof-style
input template(*.pcr); examples are Sarah and Basireps (the
latter within Fullprof Suite).
In perovskites in certain
.
___
Maxim V. Lobanov [EMAIL PROTECTED]
Department of Materials Science and Engineering
University of Tennessee
101 South College
1413 Circle Dr.
Knoxville, TN 37996
Dear colleagues,
I am just wondering if there is any way to correct BVS (bond valence sum)
parameters (R0 and B) to do calculations at non-ambient conditions
(low-T, high-T).
Sincerely,
Maxim.
___
Maxim V. Lobanov [EMAIL PROTECTED]
Department of Materials
time ago) - you can try to find it in
the list archive...
Sincerely,
Maxim.
___
Maxim V. Lobanov [EMAIL PROTECTED]
Department of Materials Science and Engineering
University of Tennessee
101 South College
1413 Circle Dr.
Knoxville, TN 37996
give me an advice what the
possible origin of such a problem could be.
Sincerely,
Maxim.
___
Maxim V. Lobanov [EMAIL PROTECTED]
Department of Materials Science and Engineering
University of Tennessee
101 South College
1413 Circle Dr.
Knoxville, TN 37996
Dear Xiangyun,
Thank you very much. I thought I replied to the list, but it happens
that I didn't. the reality is simpler: the problem disappeared after I
downloaded and installed the most recent version of PDFGetN (1.5.6)...
Sincerely,
Maxim.
___
Maxim V
that some of the
suggestions could be possibly not introduced or will be somewhat delayed.
Sincerely, Maxim.
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
Piscataway, NJ 08854
Phone: (732) 445-3811
, Maxim.
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
Piscataway, NJ 08854
Phone: (732) 445-3811
.
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
Piscataway, NJ 08854
Phone: (732) 445-3811
, Maxim.
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
Piscataway, NJ 08854
Phone: (732) 445-3811
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
Piscataway, NJ 08854
Phone: (732) 445-3811
.
}
Sincerely, Maxim.
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
Piscataway, NJ 08854
Phone: (732) 445-3811
to consider effects of covalency as well
- there are some references dated back to 1960s by G.Shirane's group on
that subject.
Sincerely, Maxim.
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
, Maxim.
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
Piscataway, NJ 08854
Phone: (732) 445-3811
, and ways to estimate reasonable correction values.
Sincerely, Maxim.
__
Maxim V. Lobanov
Department of Chemistry
Rutgers University
610 Taylor Rd
Piscataway, NJ 08854
Phone: (732) 445-3811
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