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 publicationJournal articleAcademic researchpeer-review

6 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 languageEnglish
Pages (from-to)62-67
Number of pages6
JournalJournal of Magnesium and Alloys
Volume4
Issue number1
DOIs
Publication statusPublished - 1 Mar 2016
Externally publishedYes

Keywords

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

ASJC Scopus subject areas

  • Mechanics of Materials
  • Metals and Alloys

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