Elastic properties and Debye Temperature of Tetragonal and Cubic Ga3Zr under High Pressure: A First-Principles Investigation
- DOI
- 10.2991/ame-16.2016.163How to use a DOI?
- Keywords
- Density functional theory calculations; Elastic properties; High pressure
- Abstract
Two different phases of Ga3Zr with tetragonal (D022) and cubic (Ll2) structures under high pressure are investigated by using density functional theory (DFT) calculations. The elastic constants (Cij) and mechanical moduli, including bulk modulus (B) and shear modulus (G), are calculated under various pressures. When pressure goes up, the increasing tendency of Cij, B and G are confirmed. On the basis of Pugh's criterion, Ll2-Ga3Zr has better ductility comparing with D022-Ga3Zr under various pressures in the range of 0~60 GPa. The brittleness of D022-Ga3Zr depends on the pressure, it will become ductile when the pressure rise up higher than ~35 GPa. For the both phases, Debye temperature ( D) is also calculated under high pressures. For the both phases, Debye temperature increases with pressure rising up. Under pressures ranging from 0 GPa to 60 GPa, the D values of Ll2-Ga3Zr are lower than the ones of D022-Ga3Zr.
- 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 - Le Chen AU - Jin-Sheng Zhao AU - Jian-Ping Xu AU - Xian Luo PY - 2016/06 DA - 2016/06 TI - Elastic properties and Debye Temperature of Tetragonal and Cubic Ga3Zr under High Pressure: A First-Principles Investigation BT - Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016) PB - Atlantis Press SP - 1008 EP - 1015 SN - 2352-5401 UR - https://doi.org/10.2991/ame-16.2016.163 DO - 10.2991/ame-16.2016.163 ID - Li2016/06 ER -