Modeling of the sliding resistance of ∑3〈111〉 tungsten grain boundary: influence of boron additive

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.