Hydrogen in yttrium via first-principles total-energy calculations

Abstract

The potential-energy surface of hydrogen in \ensuremath{\alpha}-${\mathrm{YH}}_{\mathit{x}}$ is obtained from first-principles total-energy calculations for the case of ${\mathrm{YH}}_{0.5}$. Results on the localized vibration frequencies of hydrogen, the splitting of the hydrogen energy level, and the activation energy for hydrogen diffusion are presented and compared with available experimental data.