Abstract
To address the temperature-induced stabilization of different phases, we studied some special structures of ordered Ni-Fe alloys by applying the recently developed self-consistent ab initio lattice dynamics approach. A simple but efficient scheme was also used to calculate the free energy and entropy. We found that the ordered structures with high nickel content are easier to stabilize at high temperature. Especially, the anharmonic part of free energy plays an important role in stabilizing the fcc-Ni3Fe structure at high temperatures and pressures. Finally, the dynamically stable regions of Ni3Fe compound are predicted in the phase diagram, and bcc-Ni3Fe phase is expected to be stable at high temperature and pressure.
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.