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DOE OSTI · 3675539

RMCProfile7 : reverse Monte Carlo for multiphase systems

Sławiński, Wojciech (ORCID:0000000295780374)·Kerr, Christopher (ORCID:0000000230378552)·Zhang, Yuanpeng (ORCID:0000000342243361)·Playford, Helen (ORCID:0000000154458605)·Dove, Martin (ORCID:0000000280301457)·Phillips, Anthony (ORCID:0000000342250158)·Tucker, Matthew (ORCID:0000000228917086)
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Abstract

This work introduces a completely rewritten version of the programRMCProfile(version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature ofRMCProfile7is 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.RMCProfile7is freely available for download at https://rmcprofile.ornl.gov/.

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Sławiński, Wojciech (ORCID:0000000295780374), Kerr, Christopher (ORCID:0000000230378552), Zhang, Yuanpeng (ORCID:0000000342243361), Playford, Helen (ORCID:0000000154458605), Dove, Martin (ORCID:0000000280301457), Phillips, Anthony (ORCID:0000000342250158), Tucker, Matthew (ORCID:0000000228917086). 2024-07-31. RMCProfile7 : reverse Monte Carlo for multiphase systems. https://doi.org/10.1107/s1600576724004175

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