The formation of W-B solid solutions having various B concentrations was studied by using non-empirical modelling. The ordering tendency, electronic structure and total energy were considered on the basis of coherent potential approximations. The equilibrium structure of a lattice with a Σ3 <111> grain boundary, in pure W and in W-based solid solutions with B additions, was also studied. Simulated annealing methods of atomistic simulation were used to deduce relaxed configurations for the lattice in the vicinity of grain boundaries.

Non-Empirical Simulations of Boron Interstitials in Tungsten. K.C.Mundim, V.Liubich, S.Dorfman, J.Felsteiner, D.Fuks, G.Borstel: Physica B, 2001, 301[3-4], 239-54