Influence of shear strain on the hydrogen trapped in bcc-Fe: A first-principles-based study

To advance our understanding of hydrogen-related fractures of metals and alloys, it is essential to understand the influence of lattice defects and stress on the hydrogen existence state and its concentrations. In this study, we use density functional theory and interatomic potential to clearly show that shear strain in body-centered cubic Fe yields strong hydrogen trap energy, comparable to that of volumetric strain.