Relaxation of atoms in the tungsten Σ3(111) grain boundary with and without boron interstitials

Kleber C. Mundim, Vlad Liubich, Simon Dorfman, Joshua Felsteiner, David Fuks, Gunnar Borstel

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

We study lattice reconstruction of tungsten near the Σ3(111) grain boundary (GB) and calculate relaxations of atoms in the vicinity of the Σ3GB in tungsten with and without boron interstitials. Monte Carlo (MC) atomistic simulations have been used to obtain the relaxed configuration of the lattice in the vicinity of the GB. The interacting potentials used in these simulations were obtained by a recursion procedure from nonempirical calculations. We show that boron atoms influence significantly the structure of the lattice in near the tungsten Σ3(111) GB. The displacements of the atoms are determined mainly by W-B and W-W interactions.

Original languageEnglish
Pages (from-to)301-304
Number of pages4
JournalSolid State Communications
Volume118
Issue number6
DOIs
StatePublished - 11 May 2001
Externally publishedYes

Keywords

  • C. Grain boundaries
  • D. Elasticity

ASJC Scopus subject areas

  • General Chemistry
  • Condensed Matter Physics
  • Materials Chemistry

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