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

DOI

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.

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  - 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  - Proceedings of the 3rd Annual International Conference on Advanced Material Engineering (AME 2017)
PB  - Atlantis Press
SP  - 54
EP  - 58
SN  - 2352-5401
UR  - https://doi.org/10.2991/ame-17.2017.9
DO  - 10.2991/ame-17.2017.9
ID  - Liu2017/04
ER  -