The effect of uniaxial stress on hydrogen diffusion in α-Fe: A molecular dynamics study

Hydrogen diffusion in metals is of great significance for hydrogen embrittlement and requires comprehension on the atomic scale. In this study, molecular dynamics simulations are conducted to investigate hydrogen diffusion of atoms in α-Fe under different stresses. The increase in uniaxial tensile and compressive stress tends to reduce the diffusion coefficient, suppress the diffusion of hydrogen atoms in α-Fe, and lead to differences in diffusion behavior in different directions. The change in the migration barrier explains the differences in hydrogen atom diffusion behavior under different unidirectional stresses.