Nonempirical simulations of Σ₃〈111〉 tungsten grain boundary with boron atoms

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.