Unveiling the role of hydrogen on the creep behaviors of nanograined α-Fe via molecular dynamics simulations

Abstract Hydrogen embrittlement (HE) substantially deteriorates the mechanical properties of metals. The HE behavior of nanograined (NG) materials with a high fraction of grain boundaries (GBs) may significantly differ from those of their coarse-grained counterparts. Herein, molecular dynamics (MD) simulations were performed to investigate the HE behavior and mechanism of NG α-Fe under creep loading. The effects of temperature, sustained stress, and grain size on the creep mechanism was examined based on the Mukherjee-Bird-Dorn (MBD) equation. The deformation mechanisms were found to be highly dependent on temperature, applied stress, and grain size. Hydrogen charging was found to have an inhibitory effect on the GB-related deformation mechanism. As the grain size increased, the HE mechanism transitioned from H-induced inhibition of GB-related deformation to H-enhanced GB decohesion. The current results might provide theoretical guidance for designing NG structural materials with low HE sensitivity and better mechanical performance.