Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)

Elastic properties and Debye Temperature of Tetragonal and Cubic Ga3Zr under High Pressure: A First-Principles Investigation

Authors
Jian Li, Le Chen, Jin-Sheng Zhao, Jian-Ping Xu, Xian Luo
Corresponding Author
Jian Li
Available Online June 2016.
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/).

Download article (PDF)

Volume Title
Proceedings of the 2nd Annual International Conference on Advanced Material Engineering (AME 2016)
Series
Advances in Engineering Research
Publication Date
June 2016
ISBN
978-94-6252-208-4
ISSN
2352-5401
DOI
10.2991/ame-16.2016.163How to use a DOI?
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  -