Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations

TL;DR

This study uses density functional theory to explore how uniaxial strain affects hydrogen site occupancy in vanadium, revealing strain-dependent behavior that explains phase transition hysteresis and hydrogen preferences.

Contribution

It provides a detailed atomistic understanding of hydrogen site occupancy changes under uniaxial strain in vanadium, linking strain effects to phase transition phenomena.

Findings

Strain significantly alters hydrogen site occupancy in vanadium.

Hydrogen prefers octahedral sites in strained vanadium layers.

Results explain hysteresis in alpha to beta phase transition.

Abstract

We investigate the influence of uniaxial strain on site occupancy of hydrogen vanadium, using density functional theory. The site occupancy is found to be strongly influenced by the strain state of the lattice. The results provide the conceptual framework of the atomistic description of the observed hysteresis in the alpha to beta phase transition in bulk, as well as the preferred octahedral occupancy of hydrogen in strained V layers.