Solubility of Hydrogen and Vacancy Concentration in Nickel from First Principles Calculations

Abstract

ABSTRACTThe hydrogen solubility and the vacancy concentration in Ni single crystals at thermal equilibrium with a H2 gas have been determined from a combination of first principles calculations and statistical mechanics up to the melting point. We show that the H solubility increases and the vacancy formation is promoted at high PH2. The apparent solution enthalpy and entropy are extracted from the fit of the solubility with the Sieverts’s law. We show that our results are in good agreement with previous experimental data at PH2=1 bar. The vacancy concentration increases with PH2 whatever the temperature but the effect of H is more significant at low temperature. However, the vacancy concentration and the H solubility in single crystals remain small and a comparison with the experimental data on polycrystals indicates that the grain boundaries may play the most important source of superabundant vacancies and preferential sites for H incorporation.