Determination of the vacancy migration energy in fcc metals using a modified embedded-atom method

B. M. Iskakov, K. B. Baigisova, Г. Г. Бондаренко

2014

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DOI 10.1134/s003602951403015x
Data confidence 70 medium
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Abstract

A modification for the embedded-atom method is proposed to calculate the vacancy migration energy in fcc metals, and this modification is based on a bimodal electron density distribution in a crystal. This modified method makes it possible to use the Coulomb potential with only one adjustable parameter, namely, the effective charge, instead of semiempirical formulas with many adjustable parameters. The Coulomb potential of interaction of atomic cores and conduction electrons is used to calculate the vacancy migration energies in fcc metals.