Dear Simon and team,
My recollection (from 20+ years ago) is that MDI
(https://www.materialsdata.com/) had a business in creating new digital
interfaces to old analogue instruments, such as the digitization of data from
old analogue diffractometers that were originally designed to collected
Hi Matt,
I include below three references in which we demonstrate the inadequacies of
the oxygen form factor used by powder diffraction software (top two refs) and
by single crystal diffraction software (last ref).
In both the powder and the single crystal work, it was found that there were
This is one of many types of diffraction questions that can be effectively
addressed by carrying out simulations in your favorite software for Rietveld
refinement. Fix all other parameters and vary the preferred orientation
parameters, and you will get your answer.
Regarding Alan’s answer,
Dear Jan,
While others have described methods of how to do this, it is not clear that you
should do this as the relative intensities for hkl peaks with different
d-spacings will necessarily change as a function of temperature due to the
varying magnitude of the peak intensity reduction due to
We are pleased to announce that the fourth "Modern Methods in Rietveld
Refinement for Structural Analysis" will be held from June 17-22, 2018, at the
Advanced Photon Source of Argonne National Laboratory in close partnership with
Bruker-AXS, ANL, and the National Science Foundation.
The
Dear Igor,
Below is a nice recent paper which asks the same questions that you are
interested in, and also investigates the use of different types of data for
doing this analysis. While it is relatively easy to model isotropic size
broadening using the many free Rietveld software packages, it
We are pleased to announce that the third annual "Modern Methods in Rietveld
Refinement for Structural Analysis" school will be held from June 18-23, 2017,
at Oak Ridge National Laboratory in close partnership with the Shull-Wollan
Center Joint Institute for Neutron Sciences (University of
We are pleased to announce that the second annual "Modern Methods in Rietveld
Refinement for Structural Analysis" school will be held from August 8-11, 2016,
at Stony Brook University (New York, USA) in close partnership with Brookhaven
National Laboratory and Bruker-AXS. There will be a
Dear Arie,
I would argue that this distinction between electron density and atomic form
factors represents an important difference in method.
If you have good single crystal data on a compound with covalent bonding, you
will see that the electron density significantly differs from the
question from a basic point of view.
If it was an expert question, I would have left it to the experts like you :-)
-Peter
From: Luca Lutterotti [mailto:luca.luttero...@ing.unitn.it]
Sent: Wednesday, June 24, 2015 3:52 AM
To: Khalifah, Peter
Cc: rietveld_l@ill.fr
Subject: Re: TOPAS Macro Language
Dear Naveed,
The macros for modeling preferred orientation are an integral part of the Topas
software and don't need to be obtained from an external source. Details are
available in the technical reference manual.
Preferred orientation results in the central assumption that the measured
We are pleased to announce that there will be a 3-day school on Modern Methods
in Rietveld Refinement for Structural Analysis held May 19-21 at Florida State
University (Tallahassee, FL) immediately preceding the 2015 North American
Solid State Chemistry Conference (NASSC).
The primary goal of
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