Modeling of the sliding resistance of Σ3〈111〉 tungsten grain boundary: Influence of boron additive

D. Fuks, K. Mundim, V. Liubich, S. Dorfman, J. Felsteiner, G. Borstel

Research output: Contribution to journalArticlepeer-review

Abstract

We performed total energy calculations for extremely dilute disordered W-B solid solutions using the Linear Muffin-Tin Orbitals (LMTO) method within the framework of the Coherent Potential Approximation (CPA). From the obtained values of the total energies of the alloy and the total energies of the pure compounds we calculated the mixing energy as a function of the lattice parameter. Effective interatomic potentials were calculated by means of a recursion procedure. Interatomic potentials were applied in Monte Carlo simulations in order to calculate the elastic properties of ∑3〈111〉 tungsten grain boundary with and without boron atoms.

Original languageEnglish
Pages (from-to)591-594
Number of pages4
JournalComposites - Part A: Applied Science and Manufacturing
Volume32
Issue number3-4
DOIs
StatePublished - 1 Jan 2001
Externally publishedYes

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