Abstract
In this work, the structural, mechanical and thermodynamic properties of CaLi2 in the pressure range of 0–72[Formula: see text]GPa have been studied. It was found that CaLi2 undergoes a phase transition from P[Formula: see text]/mmc to C2/c phase at 25.37[Formula: see text]GPa and from C2/c to P[Formula: see text]/c phase at 55.99[Formula: see text]GPa, which is consistent with previous experimental and partially theoretical results. Besides, at 0[Formula: see text]GPa, the lowest enthalpy appears in both P[Formula: see text]/mmc and Fd-3m structures, showing the coexistence of these two phases. However, P[Formula: see text]/mmc phase is not stable when the pressure is larger than 6[Formula: see text]GPa. Finally, the elastic of CaLi2 at different pressures was investigated using the elastic stability criterion, and the thermodynamic properties under different pressures are investigated in detail.
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.
