Reverse Monte Carlo with geometric analysis - RMC+GA

S. Wells, M. Dove, M. Tucker

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

An analysis of simulated framework structures based on the rigid-unit model quantifies the distortion of polyhedra from their ideal geometric forms and decomposes the motions of the structure into components of rigid-unit displacement, rigid-unit rotation and distortion. Case studies analysing the behaviour of quartz and of other silicates demonstrate that the method provides a novel way of extracting information from reverse Monte Carlo simulations. A program called GASP has been developed to perform this analysis and is freely available to researchers. Rotations are handled using the rotor method of geometric algebra.
Original languageEnglish
Pages (from-to)536-544
Number of pages9
JournalJournal of Applied Crystallography
Volume37
Issue number4
DOIs
Publication statusPublished - 1 Aug 2004

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