Browsing by Author "Schuller, I.K."

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    Subsurface bonding of hydrogen in niobium: A molecular-dynamics study
    (1998) Romero, A.H.; Schuller, I.K.; Ramirez, R.
    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 theta(Debye)) 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 T less than or equal to 900 K. Close to room temperature, there is an enhancement of the hydrogen binding energy, which causes self-trapping close to the surface. [S0163-1829(98)07043-X].