First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al3Ta compound under high pressure

• Published in: Condensed Matter Physics
• Date: 2018
• Main Authors: Leini, W., Zhang, T., Wu, Z., Wei, N.
• Format: Article
• Language: English
• Published: Інститут фізики конденсованих систем НАН України 2018
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/157048
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al3Ta compound under high pressure / W. Leini, T. Zhang, Z. Wu, N. Wei // Condensed Matter Physics. — 2018. — Т. 21, № 1. — С. 13601: 1–10. — Бібліогр.: 35 назв. — англ.

We have investigated the phonon, elastic and thermodynamic properties of L1₂ phase Al₃Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1₂ phase Al₃Ta possesses dynamical stability in the pressure range from 0...