First-principles Calculations of Structures and Micro-cracks of the Al-Ni Crystal Materials
- https://doi.org/10.2991/ame-17.2017.24How to use a DOI?
- Structures, Elastic anisotropy, Toughness, Debye temperature, Density Functional Theory
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.
- © 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/).
Cite this article
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 - https://doi.org/10.2991/ame-17.2017.24 ID - Zhou2017/04 ER -