First-Principles Study of Elastic and Surfaces Properties of Ω(Al2Cu) Phase
Bao-Shu Qian, Yan-Hui Hou, Bo-Si Li, Liang Min, Yang Liu
Available Online April 2017.
- https://doi.org/10.2991/ame-17.2017.12How to use a DOI?
- First-principles, Surface properties, Elastic properties, Electronic structure.
- Elastic and surface properties of Ω phase have been studied by using the first-principles calculations based on density functional theory. The elastic properties results show that Ω structures are more inclined to resist shear deformation than volume deformation, and the precipitation of Ω phase enhances the strength of the alloy, but reduces the ductility of the alloy. The surface relaxation, surface energy, and the corresponding electronic structure are calculated and analyzed to reveal surface properties of Ω phase. The calculated results are in accordance with the experiment results and calculated results of others, which provide theoretical reference for further practical applications of the alloys.
- Open Access
- This is an open access article distributed under the CC BY-NC license.
Cite this article
TY - CONF AU - Bao-Shu Qian AU - Yan-Hui Hou AU - Bo-Si Li AU - Liang Min AU - Yang Liu PY - 2017/04 DA - 2017/04 TI - First-Principles Study of Elastic and Surfaces Properties of Ω(Al2Cu) Phase BT - 3rd Annual International Conference on Advanced Material Engineering (AME 2017) PB - Atlantis Press SN - 2352-5401 UR - https://doi.org/10.2991/ame-17.2017.12 DO - https://doi.org/10.2991/ame-17.2017.12 ID - Qian2017/04 ER -