Monte carlo modeling of diffuse scattering from single crystals: The program ZMC

D. J. Goossens; A. P. Heerdegen; E. J. Chan; T. R. Welberry

doi:10.1007/s11661-010-0199-1

Monte carlo modeling of diffuse scattering from single crystals: The program ZMC

D. J. Goossens, A. P. Heerdegen, E. J. Chan, T. R. Welberry

Research output: Contribution to journal › Article › peer-review

30 Citations (Scopus)

Abstract

Diffuse scattering probes the local ordering in a crystal, whereas Bragg peaks are descriptive of the average long-range ordering. The population of local configurations can be explored by modeling the three-dimensional distribution of diffuse scattering. Local configurations are not constrained by the average crystallographic symmetry, so one way of modeling diffuse scattering is by modeling a disordered (short-range-ordered) structure and then calculating its diffuse scattering. The structure must contain enough unit cells to give a statistically valid model of the populations of local configurations, and so requirements for a program to model this ordering are very different from programs that model average crystal structures (used to fit the Bragg diffraction). ZMC is a program that has been developed to model diffuse scattering, particularly from molecular crystals. The strategies used to tackle the problem and the way in which they are implemented will be discussed.

Original language	English
Pages (from-to)	23-31
Number of pages	9
Journal	Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume	42
Issue number	1
DOIs	https://doi.org/10.1007/s11661-010-0199-1
Publication status	Published - Jan 2011

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Monte carlo modeling of diffuse scattering from single crystals: The program ZMC

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