PNNL

Abstract

We construct modified W-H and W-W analytical bond-order potentials for a W-H system. In combination with Brenner’s H-H potential, we demonstrate that such potentials can reproduce energetics and structural properties of W and W-H systems, including defect formation energies, surface energies and diffusion barriers as well as melting point determined from first-principles or experiments. The present potentials can be employed for modelling the behaviour of H in W containing defects such as vacancies and surfaces.