Modified analytical interatomic potential for a W-H system with defects

XC Li and XL Shu and YN Liu and F Gao and GH Lu, JOURNAL OF NUCLEAR MATERIALS, 408, 12-17 (2011).

DOI: 10.1016/j.jnucmat.2010.10.020

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. (C) 2010 Elsevier B.V. All rights reserved.

Return to Publications page