Abstract
Considering the nucleation process of Zr hydrides as phase transformation from hexagonal closed-packed (HCP) to face-centered tetragonal (FCT) structure, we calculated the activation energy of the homogeneous nucleation process of Zr hydrides and atomic rearrangement during nucleation for Zr4H, Zr2H, ZrH and ZrH2 using density functional theory calculations and minimum energy path detection. At 0 K limit, although ZrH and ZrH2 have lower chemical potentials and are more energetically stable than Zr4H and Zr2H, the latter have lower activation energies for nucleation. At finite temperatures, the crossover of activation energies occurs around 300 K, where ZrH becomes the most possible candidate with the lowest activation energy. This was explained by the difference in the atomic rearrangement and change in phonon frequency during phase transformation.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.