Proceedings of the 3rd Annual International Conference on Advanced Material Engineering (AME 2017)

First-principles Study on the Properties of GPBII(Al2CuMg)(001)and S(Al2CuMg)(001) Surfaces

Authors
Yang Liu, Yan-Hui Hou, Bo-Si Li, Bao-Shu Qian, Liang Min
Corresponding Author
Yang Liu
Available Online April 2017.
DOI
https://doi.org/10.2991/ame-17.2017.9How to use a DOI?
Keywords
First-principles; Relaxation; Al-Cu-Mg alloys; Atomic structures; Electronic properties.
Abstract
Surface structure and electronic properties of (001) surfaces of GPBII and Sphase were studied by using first-principles calculations. The calculations are performed within the density functional framework using the projector augmented plane wave (PAW) method. For different terminations of GPBII and S, the results in the GGA-PW91 and GGA-PBE almost give the same description for relaxation of different layers, and the relaxation results in GGA-PW91 and GGA-PBE are more reliable in this calculation as compared with LDA.As compared the Total DOS of GPBII-Al(Cu)(001) termination surface and S-Al(Al)(001) termination surface, there are apparent differences on the height of main peak and the band district of the peak of density of states. The interaction of atoms in S-Al(Al)(001) termination surface is stronger than that of GPBII-Al(Cu)(001) termination surface.
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Proceedings
3rd Annual International Conference on Advanced Material Engineering (AME 2017)
Part of series
Advances in Engineering Research
Publication Date
April 2017
ISBN
978-94-6252-336-4
ISSN
2352-5401
DOI
https://doi.org/10.2991/ame-17.2017.9How to use a DOI?
Open Access
This is an open access article distributed under the CC BY-NC license.

Cite this article

TY  - CONF
AU  - Yang Liu
AU  - Yan-Hui Hou
AU  - Bo-Si Li
AU  - Bao-Shu Qian
AU  - Liang Min
PY  - 2017/04
DA  - 2017/04
TI  - First-principles Study on the Properties of GPBII(Al2CuMg)(001)and S(Al2CuMg)(001) Surfaces
BT  - 3rd Annual International Conference on Advanced Material Engineering (AME 2017)
PB  - Atlantis Press
SN  - 2352-5401
UR  - https://doi.org/10.2991/ame-17.2017.9
DO  - https://doi.org/10.2991/ame-17.2017.9
ID  - Liu2017/04
ER  -