Lattice reconstruction near to the Σ3(111) grain boundary was studied, and calculations were made of the relaxation of atoms in the vicinity of the boundary; with and without B interstitials. Monte Carlo atomistic simulations were used to deduce the relaxed configuration of the lattice in the vicinity of the grain boundary. The interacting potentials which were used in these simulations were obtained, using a recursion procedure, from non-empirical calculations. It was shown that B atoms markedly affected the structure of the lattice in, and near to, the Σ3(111) grain boundary. The displacements of the atoms were governed mainly by W-B and W-W interactions.

Relaxation of Atoms in the Tungsten Σ3(111) Grain Boundary with and without Boron Interstitials. K.C.Mundim, V.Liubich, S.Dorfman, J.Felsteiner, D.Fuks, G.Borstel: Solid State Communications, 2001, 118[6], 301-4