HRMC_2.1: Hybrid Reverse Monte Carlo method with silicon, carbon, germanium and silicon carbide potentials

Published: 01-06-2014| Version 1 | DOI: 10.17632/2fn5yr8zyz.1
Contributors:
G. Opletal,
T.C. Petersen,
S.P. Russo

Description

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. In this version 2.1 update, an empirical potential for silicon-carbide has been added to the code along with an experimentally motivated constraint on the bond type fraction applicable to systems containing multiple elements. Title of program: HRMC version 2.1 Catalogue Id: AEAO_v2_1 Nature of problem Atomic modelling using a combination of empirical potentials, fits to experimental data and other chemically or physically motivated constraints. Versions of this program held in the CPC repository in Mendeley Data AEAO_v1_0; HRMC version 1.0; 10.1016/j.cpc.2007.12.007 AEAO_v1_1; HRMC version 1.1; 10.1016/j.cpc.2010.10.023 AEAO_v2_0; HRMC version 2.0; 10.1016/j.cpc.2013.03.004 AEAO_v2_1; HRMC version 2.1; 10.1016/j.cpc.2014.02.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

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