Nonempirical simulations of boron interstitials in tungsten

Formation of W-B solid solutions for different concentrations of boron is studied 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 of a lattice with Σ₃〈1 1 1〉 grain boundary in pure tungsten and in tungsten-based solid solution with boron additives. We used simulated annealing methods in atomistic simulations to obtain relaxed configurations of the lattice in the vicinity of grain boundary.