FREE ENERGY CALCULATION VIA MD : METHODOLOGY AND APPLICATION TO BICRYSTALS

1 October 1988

journal article
Published by EDP Sciences in Le Journal de Physique Colloques

Vol. 49 (C5) , C5-375
https://doi.org/10.1051/jphyscol:1988543

Abstract

Three independent methods for the calculation of free energies via molecular dynamics are used to determine the free energies of crystalline solids. The relative accuracy and computational efficiency of the methods is compared and discussed. The free energies of two Cu bicrystals are then computed and compared over a wide range of temperatures and their relative stabilities are discussed

Keywords

METHODOLOGY
BICRYSTALS
FREE ENERGY CALCULATION
APPLICATION

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