Sliding and decohesion of ∑3〈111〉 grain boundary in tungsten: Monte Carlo simulations with many-body ab initio potentials

Simon Dorfman, Kleber C. Mundim, Vlad Liubich, David Fuks

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

We perform atomistic simulations of the properties of the ∑3〈111〉 grain boundary (GB) in W and demonstrate the influence of many-body interactions on the resistance of the grain boundary with respect to sliding and decohesion shifts. The distribution of the elastic field in the vicinity of the GB is considered. The interatomic potentials used in these simulations are obtained from ab initio total energy calculations using a recursion procedure to extract interatomic potentials.

Original languageEnglish
Pages (from-to)705-712
Number of pages8
JournalJournal of Applied Physics
Volume90
Issue number2
DOIs
StatePublished - 5 Jul 2001

ASJC Scopus subject areas

  • Physics and Astronomy (all)

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