Matthew G Tucker et al 2007 J. Phys.: Condens. Matter 19 335218 doi:10.1088/0953-8984/19/33/335218
Matthew G Tucker1, David A Keen1, Martin T Dove2, Andrew L Goodwin2 and Qun Hui2,3
Show affiliationsA 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.
61.66.-f Structure of specific crystalline solids
61.50.-f Structure of bulk crystals
61.05.C- X-ray diffraction and scattering
61.05.fg Neutron scattering (including small-angle scattering)
Issue 33 (22 August 2007)
Received 22 March 2007
Published 4 July 2007
Matthew G Tucker et al 2007 J. Phys.: Condens. Matter 19 335218
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