Analyses of hydrogen local environments in metals and intermetallic compounds using inelastic neutron scattering calculations based on first-principles hydrogen adiabatic potentials

Abstract

This study re-evaluates the theoretical approach to analyzing inelastic neutron spectra of hydrogen-containing metals and intermetallic compounds. Previously, these analyses utilized hydrogen quantum nuclear states, modeled as solutions to the Schrödinger equation. The potential surfaces in these models were approximated from the total energies derived from first-principles electronic structure calculations. The current study improves upon this method by employing more efficient and accurate treatments for sampling the potential surface. It utilizes symmetrically irreducible sampling points arranged on densely populated mesh grids for the first-principles calculations. A comparative analysis of the theoretical predictions with experimental spectra for hydrides of Ti2Sb and Ti3Sb, as well as a LaNi5 hydrogen primary solid solution, demonstrates that this approach is promising for elucidating the unknown local environments of hydrogen atoms in systems where the approximate potential well describes the hydrogen quantum states.