Abstract
Hydrogen embrittlement is detrimental to structural metals during applications. Herein, we explore the hydrogen diffusion mechanisms in doped α-Fe using first-principles calculations. We prove that the hydrogen trap is a thermodynamically spontaneous process, and doping will decrease the hydrogen adsorption energy due to the change of adsorption sites. Furthermore, hydrogen diffusion from surface to subsurface will determine the diffusion rate. Mo, Mn and C are beneficial to the increase of the energy barrier of hydrogen diffusion from the surface to subsurface and in the bulk. The current work provides a promising path towards enhancing the hydrogen diffusion barrier in α-Fe.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
