Jump to main content
Jump to site search

Issue 44, 2016
Previous Article Next Article

Effects of doping atoms (Sb, Te, Sn, P and Bi) on the equilibrium shape of Mg2Si from first-principles calculations

Author affiliations

Abstract

The surface energies of Mg2Si (100) and (111) facets doped with modifying elements (Sb, Te, Sn, P and Bi) are calculated using first-principles methods, aimed at investigating the effects of the incorporation of modifying elements on the morphological evolution of Mg2Si. Based on the results of surface energy, the equilibrium shape of pure Mg2Si is predicted to be an octahedron surrounded by {111} planes. With the incorporation of Te, Sn, P and Bi, the ratio between the surface energies of the (100) and (111) planes (r) drops compared with that of pure Mg2Si, promoting the extension of the (100) facets and the contraction of the (111) facets on Mg2Si grains. Accordingly, the trend in morphological evolution for Mg2Si is from the initial octahedron composed of {111} planes to a truncated octahedron surrounded by {111} and {100} planes. The results also show that Te and P are more effective in promoting the appearance frequency of (100) facets on the Mg2Si crystal and can be used as candidate modifiers to realize the artificial manipulation of the morphology of Mg2Si into a truncated octahedron. The findings here provide new insights for understanding the morphological evolution of Mg2Si induced by the incorporation of modifying elements, which contributes to guiding the development of new high-temperature-resistant light alloys.

Graphical abstract: Effects of doping atoms (Sb, Te, Sn, P and Bi) on the equilibrium shape of Mg2Si from first-principles calculations

Back to tab navigation

Supplementary files

Publication details

The article was received on 05 Jun 2016, accepted on 17 Aug 2016 and first published on 17 Aug 2016


Article type: Paper
DOI: 10.1039/C6CE01291D
Citation: CrystEngComm, 2016,18, 8599-8607
  •   Request permissions

    Effects of doping atoms (Sb, Te, Sn, P and Bi) on the equilibrium shape of Mg2Si from first-principles calculations

    H. Wang, X. Xue, X. Xu, C. Wang, L. Chen and Q. Jiang, CrystEngComm, 2016, 18, 8599
    DOI: 10.1039/C6CE01291D

Search articles by author

Spotlight

Advertisements