RMCProfile7: reverse Monte Carlo for multiphase systems

Author:

Sławiński Wojciech A.ORCID,Kerr Christopher J.ORCID,Zhang YuanpengORCID,Playford Helen Y.ORCID,Dove Martin T.ORCID,Phillips Anthony E.ORCID,Tucker Matthew G.ORCID

Abstract

This work introduces a completely rewritten version of the program RMCProfile (version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature of RMCProfile7 is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available. RMCProfile7 is freely available for download at https://rmcprofile.ornl.gov/.

Funder

Vetenskapsrådet

Narodowe Centrum Nauki

UT-Battelle

National Natural Science Foundation of China

Publisher

International Union of Crystallography (IUCr)

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