Abstract
Binding energy of hydrogen in a (100) niobium slab is investigated through molecular-dynamics simulations. We introduce a hydrogen-niobium interaction potential that contains an attractive as well as a repulsive part, which is valid for surface-diffusion calculations. Simulations for high and low temperatures (compared with ) are presented. For the former case, we found that the hydrogen diffuses in the slab with a diffusion coefficient in agreement with experiment, and in most cases it is trapped inside the slab for Close to room temperature, there is an enhancement of the hydrogen binding energy, which causes self-trapping close to the surface.
- Received 6 March 1998
DOI:https://doi.org/10.1103/PhysRevB.58.15904
©1998 American Physical Society