RMCProfile: reverse Monte Carlo for polycrystalline materials

Tucker, M. G. and Keen, D. A. and Dove, M. T. and Goodwin, A. L. and Hui, Q. (2007) RMCProfile: reverse Monte Carlo for polycrystalline materials. Journal of Physics: Condensed Matter, 19. p. 335218. DOI https://doi.org/10.1088/0953-8984/19/33/335218

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A new approach to the reverse Monte Carlo analysis of total scattering data from polycrystalline materials is presented. The essential new feature is the incorporation of an explicit analysis of the Bragg peaks using a profile refinement, taking account of the instrument resolution function. Other new features including fitting data from magnetic materials, modelling lattice site disorder and new restraint and constraint options. The new method is demonstrated by a brief review of studies carried out during its development. The new program RMCProfile represents a significant advance in the analysis of polycrystalline total scattering data, especially where the local structure is to be explored within the true constraints of the long-range average structure.

Item Type: Article
Uncontrolled Keywords: 2007 AREP IA54 2007 P
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Journal of Physics: Condensed Matter
Volume: 19
Page Range: p. 335218
Identification Number: https://doi.org/10.1088/0953-8984/19/33/335218
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:04
Last Modified: 23 Jul 2013 10:08
URI: http://eprints.esc.cam.ac.uk/id/eprint/754

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