First-principles Calculations of Structures and Micro-cracks of the Al-Ni Crystal Materials

DOI

10.2991/ame-17.2017.24How to use a DOI?

Keywords

Structures, Elastic anisotropy, Toughness, Debye temperature, Density Functional Theory

Abstract

The structures, elastic anisotropy, toughness, and Debye temperature of the Al-Ni crystal are analyzed by using the density functional theory: PW91. The results show that AlNi is the most anisotropic of all phase, and the Al3Ni2 is the most isotropic of all phase. In addition to Al3Ni and Al3Ni2 are brittle materials, other intermetallics are tougher materials. Among which, AlNi has the best toughness, and Al3Ni2 has the best brittleness. The study of Debye temperature suggests that Al3Ni has the highest Debye temperature, AlNi has the lowest Debye temperature.

Copyright

© 2017, 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  - Zhong-Hao Zhou
AU  - Zhen Zhao
AU  - Hong-Bin Wang
AU  - Zhi Li
PY  - 2017/04
DA  - 2017/04
TI  - First-principles Calculations of Structures and Micro-cracks of the Al-Ni Crystal Materials
BT  - Proceedings of the 3rd Annual International Conference on Advanced Material Engineering (AME 2017)
PB  - Atlantis Press
SP  - 140
EP  - 145
SN  - 2352-5401
UR  - https://doi.org/10.2991/ame-17.2017.24
DO  - 10.2991/ame-17.2017.24
ID  - Zhou2017/04
ER  -