Nonempirical potentials in modelling of boron adhesion on a (110) tungsten surface

We have performed the atomistic simulations of the adhesion process of a boron atom on a tungsten(110) surface on the basis of the generalized simulation annealing formalism. The interatomic potentials used in these simulations were obtained from ab initio total energy calculations on the basis of the recursion procedure. The nonempirical calculations have been carried out in the framework of density functional theory in the coherent potential approximation.