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 language | English |
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Pages (from-to) | 705-718 |
Number of pages | 14 |
Journal | Surface Review and Letters |
Volume | 6 |
Issue number | 5 |
DOIs | |
State | Published - 1 Jan 1999 |
ASJC Scopus subject areas
- Condensed Matter Physics
- Surfaces and Interfaces
- Surfaces, Coatings and Films
- Materials Chemistry