Abstract
Density functional theory (DFT) calculations have been carried out to investigate the hydrogen trap characteristics of a serial of nano-precipitates (VC, VN, TiN, NbN, NbC, and NiAl) in α-Fe. The H atom solution energies calculations in bulk nano-precipitates indicate that ideal nano-precipitates could not trap H atoms, while the vacancies in nano-precipitates could reduce the H atom solution energies. With respect to the coherent interfaces between α-Fe and nano-precipitates, tetrahedral sites are possible hydrogen traps. Volume evolutions and Bader charge analyses have been performed and it was found the strain at the coherent interface benefits to the hydrogen trap. In addition, the vacancies near the coherent interfaces could be fine hydrogen traps, which is attributed to the combined effect of strain and vacancy. This study could provide guidance to design nano-precipitates in steel to suppress the hydrogen embrittlement.
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.
