Nonempirical simulations of boron interstitials in tungsten

Formation of W-B solid solutions for different concentrations of boron is s tudied within nonempirical modeling. We consider ordering tendencies, study electronic structure and provide total energy calculations on the basis of coherent potential approximation. We also study an equilibrium structure o f a lattice with Sigma (3)< 111 > grain boundary in pure tungsten and in tu ngsten-based solid solution with boron additives. We used simulated anneali ng methods in atomistic simulations to obtain relaxed configurations of the lattice in the vicinity of grain boundary. (C) 2001 Elsevier Science B.V. All rights reserved.