Abstract
AbstractBy means of electronic structure computation methods based on density functional theory, we investigated some properties of the intermetallic compounds R2Ni2In (R = La, Ce, Pr, Nd). We studied the hydrogen atom occupancy in the La2Ni2In intermetallic and we found that the available interstitial sites for hydrogen occupation can be clearly differentiated by the hydrogen site energy. Hydrogen atoms are stabilized by the NiH bonding interaction. This result indicates that the formation of a solid solution and eventually a hydride phase follow an enthalpic controlled order. With this information, we have investigated the formation of hydride phases in La2Ni2In. © 2012 Wiley Periodicals, Inc.
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.
