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/).

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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  -