HRMC_1.1: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

George Opletal, Timothy Petersen, Brendan O'Malley, Ian Keith Snook, Douglas McCulloch, Irene Yarovsky

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2 Citations (Scopus)

Abstract

The Hybrid Reverse Monte Carlo (HRMC) code models the atomic structure of materials via the use of a combination of constraints including experimental diffraction data and an empirical energy potential. This energy constraint is in the form of either the Environment Dependent Interatomic Potential (EDIP) for carbon and silicon and the original and modified Stillinger–Weber potentials applicable to silicon. In this version, an update is made to correct an error in the EDIP carbon energy calculation routine.
Original languageEnglish
Pages (from-to)542
Number of pages1
JournalComputer Physics Communications
Volume182
Issue number2
DOIs
Publication statusPublished - Feb 2011
Externally publishedYes

Keywords

  • Amorphous
  • Carbon
  • Environment Dependent Interatomic Potential
  • Porous
  • Reverse Monte Carlo
  • Silicon

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