Influence of many-body interactions on resistance of a grain boundary with respect to a sliding shift

J. M. André, Jean-Luc Bredas, V. Coropceanu, R. J. Silbey

Research output: Contribution to journalConference articlepeer-review

Abstract

We performed nonempirical simulations of the properties of the tungsten ∑3(111) grain boundary (GB) with a boron atom and demonstrate the influence of many-body interactions on the resistance of the GB with respect to sliding. We also studied the propagation of relaxations in the vicinity of the GB. The many-body interatomic potentials (IP) used in these simulations were obtained with the recursion procedure from ab initio total energy calculations. At each step of the slip process, the equilibrium positions of the atoms near GB were calculated with the generalized simulated annealing technique. It was demonstrated how the sliding shift influences the penetration of the elastic field inside the grain.

Original languageEnglish (US)
Pages (from-to)1448-1456
Number of pages9
JournalInternational Journal of Quantum Chemistry
Volume90
Issue number4-5
StatePublished - Nov 15 2002
EventProceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States
Duration: Feb 23 2002Mar 1 2002

Keywords

  • Ab initio calculations
  • Boron
  • Grain boundaries
  • Many-body interactions
  • Sliding
  • Tungsten

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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