Investigation of the impact of grain boundary hydrogen concentration on hydrogen embrittlement sensitivity of polycrystalline Fe: Molecular dynamics insights

Abstract This study investigates the influence of hydrogen concentration at grain boundaries on the sensitivity of polycrystalline iron to hydrogen embrittlement using molecular dynamics simulations. These simulations reveal the diffusion behavior of hydrogen atoms at grain boundaries and their consequential impact on the hydrogen embrittlement sensitivity of iron alloys. The findings indicate that as the hydrogen concentration increases, both the yield strength and ultimate tensile strength of Fe‐H alloys exhibit a declining trend. Moreover, the capture of hydrogen atoms at the grain boundaries significantly influences the fracture toughness of the material and promotes the formation and propagation of cracks. This study provides a novel theoretical basis for understanding and predicting the hydrogen embrittlement behavior of iron‐based materials in hydrogen‐rich environments, offering valuable insights for the design and development of Fe alloys with enhanced resistance to hydrogen embrittlement.