Abstract
Hydrogen diffusion process in nickel crystal is examined by using molecular dynamics method. Firstly the diffusion coeffcients of hydrogen at several temperature are evaluated. The diffusion coeffcients obtained by using mean square displacements agree well with those obtained by the jump diffusion theory. Considering the correlation factors of hydrogen diffusion, the diffusion coeffcients obtained by the jump diffusion theory is more close to that obtained by using mean square displacements. Secondly, the elementary process of hydrogen diffusion is discussed. The activation energy of hydrogen diffusion obtained by using mean square displacements and that obtained by nudged elastic band method are different, since the jump of hyrogen atom to next stable site is finished before the nickel atoms construct the stable structure with transition site including hydrogen. Considering the energy landscape between the stable site and transition site including hydrogen, the activation energy obtained by nudged elastic band method is modified to be close to that obtained by mean square displacements.
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 callMore From: Journal of the Society of Materials Science, Japan
Disclaimer: 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.
