RMCProfile7 : reverse Monte Carlo for multiphase systems

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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/.
Funding Information
  • Vetenskapsrådet (Diffraction Capability at the IMAT Beamline and a Continued Sweden-ISIS Instrument Collaboration)
  • Narodowe Centrum Nauki (2018/31/B/ST4/00943)
  • UT-Battelle (DE-AC05-00OR22725)
  • National Natural Science Foundation of China (12174274)

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