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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.
Keywords: interatomic potential; molecular dynamics; metal; hydrogen; absorption energy; diffusion activation energy. |
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