Atomic relaxation, stability and electronic properties of Mg2Sn (100) surfaces from ab-initio calculations

Hui Ren; Wen-Cheng Hu; De-Jiang Li; Xiao-Qin Zeng; Xue Yang; Xiao-Shu Zeng; Xiang-Jie Yang; Bolong Huang; Yong Liu

doi:10.1016/j.jma.2016.02.002

Author(s)

Hui Ren
Wen-Cheng Hu
De-Jiang Li
Xiao-Qin Zeng
Xue Yang
Xiao-Shu Zeng
Xiang-Jie Yang
Yong Liu

Detail(s)

Original language	English
Pages (from-to)	62-67
Journal / Publication	Journal of Magnesium and Alloys
Volume	4
Issue number	1
Publication status	Published - 1 Mar 2016

Link(s)

DOI	DOI https://doi.org/10.1016/j.jma.2016.02.002 Final Published version
	Check@CityULib
Attachment(s)	Documents 11856103.pdf Final Published version, 1.4 MB, PDF Publisher's Copyright Statement This full text is made available under CC-BY-NC-ND 4.0. https://creativecommons.org/licenses/by-nc-nd/4.0/
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-84969217621&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(966a5db6-e06b-49c8-b519-2d23b73a5916).html

Abstract

Mg₂Sn (100) surfaces were investigated using ab-initio method based on density functional theory in order to explore the surface properties. It is found that both the eleven-layers for Mg-termination surfaces and the nine-layers for Sn-termination surfaces are all converged very well. The effects of relaxation mainly occurred within the three outermost atomic layers for both Mg and Sn terminations during the surface relaxation. Mg-termination surfaces are more stable than Sn-termination surfaces according to the analysis of surface energy. The density of states reveals the metallic property of both Mg-termination and Sn-termination surfaces. Covalent bonding exists in Mg₂Sn (100) surfaces according to the analysis of partial density of states.

Research Area(s)

Ab-initio calculation, Electronic properties, Magnesium alloy, Surface energy, Surface stability

Citation Format(s)

[ RIS ] [ BibTeX ]

Atomic relaxation, stability and electronic properties of Mg₂Sn (100) surfaces from ab-initio calculations. / Ren, Hui; Hu, Wen-Cheng; Li, De-Jiang et al.
In: Journal of Magnesium and Alloys, Vol. 4, No. 1, 01.03.2016, p. 62-67.

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

Ren, H, Hu, W-C, Li, D-J, Zeng, X-Q, Yang, X, Zeng, X-S, Yang, X-J, Huang, B & Liu, Y 2016, 'Atomic relaxation, stability and electronic properties of Mg₂Sn (100) surfaces from ab-initio calculations', Journal of Magnesium and Alloys, vol. 4, no. 1, pp. 62-67. https://doi.org/10.1016/j.jma.2016.02.002

Ren, H., Hu, W.-C., Li, D.-J., Zeng, X.-Q., Yang, X., Zeng, X.-S., Yang, X.-J., Huang, B., & Liu, Y. (2016). Atomic relaxation, stability and electronic properties of Mg₂Sn (100) surfaces from ab-initio calculations. Journal of Magnesium and Alloys, 4(1), 62-67. https://doi.org/10.1016/j.jma.2016.02.002

Ren H, Hu WC, Li DJ, Zeng XQ, Yang X, Zeng XS et al. Atomic relaxation, stability and electronic properties of Mg₂Sn (100) surfaces from ab-initio calculations. Journal of Magnesium and Alloys. 2016 Mar 1;4(1):62-67. doi: 10.1016/j.jma.2016.02.002

Ren, Hui ; Hu, Wen-Cheng ; Li, De-Jiang et al. / Atomic relaxation, stability and electronic properties of Mg₂Sn (100) surfaces from ab-initio calculations. In: Journal of Magnesium and Alloys. 2016 ; Vol. 4, No. 1. pp. 62-67.

Download Statistics

No data available