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Monte Carlo atomistic simulations of the properties of Σ3⟨111⟩ grain boundaries in W are carried out. We 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 performed in the framework of density functional theory in the coherent potential approximation. A recursion procedure for extracting A-B-type interatomic potentials is suggested.

Nonempirical study of the site preference occupation for Ni, Ti, and Cr substituting for Fe in Fe0.75‐xMexAl0.25 has been carried out for a number of Me dopant concentrations in the framework of the coherent potential approximation. Obtained values of total energies confirmed experimental observations that Ni atoms occupy the sublattice Fe(1) (see Fig. 1), Ti atoms occupy the sublattice Fe(2), and Cr atoms do not show any preference in substitution of Fe in Fe0.75‐xMexAl0.25. We demonstrated also that Ni addition to Fe0.75‐xMexAl0.25 does not change the type of bonding in Fe0.75‐xNixAl0.25, while Cr and Ti additions lead to sufficient hybridization of d‐electrons. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002

No abstract

We perform atomistic simulations of the properties of the Σ3〈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.