Site occupation and local mode of hydrogen in ZrO 0.4 studied by time-of-flight neutron scattering

Abstract

Time-of-flight measurements of elastic and inelastic neutron scattering were performed to determine the site occupation and local mode of hydrogen (deuterium) atoms dissolved in the hexagonal Zr-O solid solution. A local mode peak at 135 meV, which was consistent with hydrogen being located on the tetrahedral (t) site, was observed for ZrO 0.4H 0.1. The single-crystal neutron diffraction study of ZrO 0.4D 0.1 determined the occupation probabilities of deuterium in the specific t sites. Refinement of the crystallographic parameters of oxygen and metal atoms was performed using X-ray and neutron diffraction analyses.