Journal
PHASE TRANSITIONS
Volume 83, Issue 2, Pages 80-98Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/01411590903491752
Keywords
diffuse scattering; Monte-Carlo simulation; polymorphism; benzocaine; fast ion conductors; pearceite
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Funding
- Australian Research Council
- Australian Partnership for Advanced Computing
- Australian Synchrotron Research Program
- Australian Institute of Nuclear Science and Engineering
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
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With the development of computer simulation methods there is, for the first time, the possibility of having a single general method that can be used for any diffuse scattering problem in any type of system. As computers get ever faster it is expected that current methods will become increasingly powerful and applicable to a wider and wider range of problems and materials and provide results in increasingly fine detail. In this article we discuss two contrasting recent examples. The first is concerned with the two polymorphic forms of the pharmaceutical compound benzocaine. The strong and highly structured diffuse scattering in these is shown to be symptomatic of the presence of highly correlated molecular motions. The second concerns Ag+ fast ion conduction in the pearceite/polybasite family of mineral solid electrolytes. Here Monte-Carlo simulation is used to model the diffuse scattering and gain insight into how the ionic conduction arises.
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