Impurity induced correction to the embedded atom method embedding function

Fredy Zypman and John Ferrante

Physica A: Statistical Mechanics and its Applications, 1996, vol. 231, issue 1, 337-345

Abstract: In this paper, an atomic impurity embedding function, Fimp, for the embedded atom method (EAM) is proposed. The existence of an F for impurity atoms different from the one for bulk atoms stems from the fact that the presence of defects modifies the energy band structure of the solid. In order to study this change, we used the tight binding method, which provides the ingredients to obtain an explicit expression for the relevant quantities. By comparing the energies of EAM and tight binding for a bulk with an impurity, we obtain a correction to the EAM embedding function and the EAM energy for the system.

Date: 1996
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:231:y:1996:i:1:p:337-345

DOI: 10.1016/0378-4371(95)00459-9

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