Theoretical Investigations on Phase Stability of Tetragonal and Cubic Ga3Zr under High Pressure
Authors
Jian Li, Chuangeng Peng, Jinsheng Zhao, Le Chen, Xian Luo
Corresponding Author
Jian Li
Available Online April 2016.
- DOI
- 10.2991/emim-16.2016.327How to use a DOI?
- Keywords
- Density functional theory calculations; Phase stability; High pressure
- Abstract
By using density functional theory (DFT) calculations, the phase stability of Ga3Zr with tetragonal (D022) and cubic (Ll2) structures under high pressure have been investigated. The equilibrium configurations have been obtained after geometry optimizations. The lattice parameters and formation energy are calculated and compared between the both structures under various pressures. The results show that: D022-Ga3Zr is more stable under ambient pressure, however, Ga3Zr will transform into Ll2 cubic structure when the pressure goes up more than 28.48~36.34GPa, approximately.
- Copyright
- © 2016, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Jian Li AU - Chuangeng Peng AU - Jinsheng Zhao AU - Le Chen AU - Xian Luo PY - 2016/04 DA - 2016/04 TI - Theoretical Investigations on Phase Stability of Tetragonal and Cubic Ga3Zr under High Pressure BT - Proceedings of the 6th International Conference on Electronic, Mechanical, Information and Management Society PB - Atlantis Press SP - 1613 EP - 1618 SN - 2352-538X UR - https://doi.org/10.2991/emim-16.2016.327 DO - 10.2991/emim-16.2016.327 ID - Li2016/04 ER -