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Obtaining diffuse scattering patterns from computer simulations – a retrospective
Author(s) -
Welberry T. R.
Publication year - 2022
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520621012865
Subject(s) - scattering , monte carlo method , computational physics , synchrotron radiation , quality (philosophy) , physics , detector , optics , synchrotron , statistical physics , statistics , mathematics , quantum mechanics
The paper describes how the calculation of diffuse scattering from atomistic model crystals has developed over the last approximately 50 years. Not only has the quality of observed diffuse X‐ray scattering data improved immensely with the advent of electronic area detectors and synchrotron radiation but the enormous increase in computer power has enabled patterns, of comparable quality to the observations, to be calculated from a Monte Carlo model.