First-Principles Study of Elastic and Surfaces Properties of Ω(Al2Cu) Phase

DOI

10.2991/ame-17.2017.12How to use a DOI?

Keywords

First-principles, Surface properties, Elastic properties, Electronic structure.

Abstract

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.

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  - 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  - Proceedings of the 3rd Annual International Conference on Advanced Material Engineering (AME 2017)
PB  - Atlantis Press
SP  - 67
EP  - 70
SN  - 2352-5401
UR  - https://doi.org/10.2991/ame-17.2017.12
DO  - 10.2991/ame-17.2017.12
ID  - Qian2017/04
ER  -