Proceedings of the 6th International Conference on Electronic, Mechanical, Information and Management Society

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
https://doi.org/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.
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Proceedings
6th International Conference on Electronic, Mechanical, Information and Management Society
Part of series
Advances in Computer Science Research
Publication Date
April 2016
ISBN
978-94-6252-176-6
ISSN
2352-538X
DOI
https://doi.org/10.2991/emim-16.2016.327How to use a DOI?
Open Access
This is an open access article distributed under the CC BY-NC license.

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  - 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  - https://doi.org/10.2991/emim-16.2016.327
ID  - Li2016/04
ER  -