Nonempirical simulations of Σ3〈111〉 tungsten grain boundary with boron atoms

David Fuks, Kleber Mundim, Vlad Liubich, Simon Dorfman

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Abstract

We perform the atomistic simulations of the properties of the Σ3〈111〉 grain boundary in W and demonstrate the influence of boron additive on the resistance of the grain boundary with respect to different shifts. The interatomic potentials used in these simulations are obtained from ab initio total energy calculations. These calculations are carried out in the framework of density functional theory in the coherent potential approximation. The recursion procedure to extract A-B type interatomic potentials is suggested.

Original languageEnglish
Pages (from-to)705-718
Number of pages14
JournalSurface Review and Letters
Volume6
Issue number5
DOIs
StatePublished - 1 Jan 1999

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