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

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

12 Scopus Citations
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Author(s)

  • Hui Ren
  • Wen-Cheng Hu
  • De-Jiang Li
  • Xiao-Qin Zeng
  • Xue Yang
  • And 4 others
  • Xiao-Shu Zeng
  • Xiang-Jie Yang
  • Bolong Huang
  • Yong Liu

Detail(s)

Original languageEnglish
Pages (from-to)62-67
Journal / PublicationJournal of Magnesium and Alloys
Volume4
Issue number1
Publication statusPublished - 1 Mar 2016

Link(s)

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)

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 ReviewsRGC 21 - Publication in refereed journalpeer-review

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