Effective-medium calculations for hydrogen in Ni, Pd, and Pt

Abstract

The effective-medium theory is applied to a study of the energetics of the hydrides of Ni, Pd, and Pt, stressing the properties of ${\mathrm{PdH}}_{\mathrm{\ensuremath{\theta}}}$ for 0\ensuremath{\le}\ensuremath{\theta}\ensuremath{\le}1. The calculated heat of solution and the heat of hydride formation for the three systems agree very well with experiment. We determine the favored structure for ${\mathrm{PdH}}_{\mathrm{\ensuremath{\theta}}}$ by calculating the total energy and lattice expansion of different configurations. Vibrational frequencies and diffusion barriers of H in Pd are also treated. A simple and transparent physical picture of the hydrogen-metal interaction is developed. From the calculated energetics we make a model calculation of the phase diagram of hydrogen in palladium in qualitative agreement with experiment. On this basis we propose a new explanation of the peculiarities of the Pd-H system.