Hydrogen diffusion in Ni-doped iron structure: A first-principles study

Abstract

Hydrogen embrittlementhas been a major obstacle for theapplication of hydrogen energy. To understand hydrogen embrittlement, it’s important to study the hydrogen diffusion behavior in steel. In the present work,first-principles calculations were performedto investigate the hydrogen diffusionin Ni doped iron structures. The results showed thatdoping Ni in theiron structure can suppress the hydrogendiffusion. From the charge transfer analysis, the H atom acted as an electron acceptor in the Fe3Ni structure. The denser packed structure with stronger Fe-Ni bond compared to the Fe-Fe bond leads to anincreased hydrogen diffusion energy barrier.