Interatomic potentials in the systems Pd-H and Ni-H


Interatomic potentials are developed to model hydrogen impurities in Pd and Ni. The Н-Н potentials are constructed taking into account the results of ab initio simulations reported in the literature. The Pd-H and Ni-H potentials are fitted to the experimental data such as the absorption energy, the activation energy of over-barrier diffusion of H in metals, and the H-vacancy binding energy.