Problem solving with the TOPAS macro language: corrections and constraints in simulated annealing and Rietveld refinement

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DOIResolve DOI: http://doi.org/10.4028/www.scientific.net/MSF.651.11
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TypeArticle
Journal titleExtending the Reach of Powder Diffraction Modelling : Special topic volume with invited peer reviewed papers only
Series titleMaterials Science Forum; Volume 651
ISBN9780878492619
0878492615
Pages1125; # of pages: 15
SubjectConcrete
AbstractThe TOPAS macro language can be a powerful tool for increasing the capabilities of X-ray powder diffraction analysis. New corrections and constraints can be implemented without altering the program's code, allowing for experimentation with new ideas and approaches. Examples are given, exposing the power and flexibility of the macro language to help solving problems with a few lines of code. The use of simulated annealing for structure solution of an organic material from data exhibiting preferential orientation is one example. Another one is about extraction of useful structural information in Rietveld refinement of natural hydrotalcite-group minerals, a problematic case that would normally be regarded as over-parameterized for the data available.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Institute for Chemical Process and Environmental Technology; NRC Institute for Research in Construction
Peer reviewedYes
NRC number53313
21083
NPARC number20374756
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Record identifierdcfc6a70-756a-4a42-a1f5-470ce77f906f
Record created2012-07-23
Record modified2016-05-09
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