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

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

Research output: Journal article publication › Journal article › Academic research › peer-review

13 Citations (Scopus)

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.

Original language	English
Pages (from-to)	62-67
Number of pages	6
Journal	Journal of Magnesium and Alloys
Volume	4
Issue number	1
DOIs	https://doi.org/10.1016/j.jma.2016.02.002
Publication status	Published - 1 Mar 2016
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Mechanics of Materials
Metals and Alloys

More information

10.1016/j.jma.2016.02.002

Cite this

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

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.",

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

author = "Hui Ren and Hu, {Wen Cheng} and Li, {De Jiang} and Zeng, {Xiao Qin} and Xue Yang and Zeng, {Xiao Shu} and Yang, {Xiang Jie} and Bolong Huang and Yong Liu",

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T1 - Atomic relaxation, stability and electronic properties of Mg2Sn (100) surfaces from ab-initio calculations

AU - Ren, Hui

AU - Hu, Wen Cheng

AU - Li, De Jiang

AU - Zeng, Xiao Qin

AU - Yang, Xue

AU - Zeng, Xiao Shu

AU - Yang, Xiang Jie

AU - Huang, Bolong

AU - Liu, Yong

PY - 2016/3/1

Y1 - 2016/3/1

N2 - 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.

AB - 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.

KW - Ab-initio calculation

KW - Electronic properties

KW - Magnesium alloy

KW - Surface energy

KW - Surface stability

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