Monte Carlo atomistic simulations were made of the properties of Σ3<111> grain boundaries. The effect of B additions upon the resistance of the grain boundary was demonstrated with respect to various shifts. The interatomic potentials which were used in the simulations were deduced from ab initio total-energy calculations. The calculations were performed within the framework of density functional theory, in the coherent potential approximation. A recursion procedure was suggested for extracting A-B type interatomic potentials.

Simulations of Decohesion and Slip of the Σ3<111> Grain Boundary in Tungsten with Non-Empirically Derived Interatomic Potentials - the Influence of Boron Interstitials. S.Dorfman, V.Liubich, D.Fuks, K.C.Mundim: Journal of Physics - Condensed Matter, 2001, 13[31], 6719-40. See also: Journal of Applied Physics, 2001, 90[2], 705-12