First-principles Calculations of Strengthening Compounds in Magnesium Alloy : A General Review

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal

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Author(s)

  • Yong Liu
  • Hui Ren
  • Wen-Cheng Hu
  • De-Jiang Li
  • Xiao-Qin Zeng
  • Ke-Gang Wang

Detail(s)

Original languageEnglish
Pages (from-to)1222-1231
Journal / PublicationJournal of Materials Science and Technology
Volume32
Issue number12
Online published6 Apr 2016
Publication statusPublished - Dec 2016

Abstract

First-principles computation methods play an important role in developing and designing new magnesium alloys. In this article, we present an overview of the first-principles modeling techniques used in recent years to simulate ideal models of the structure of strengthening compounds in Mg alloys. For typical Mg compounds, structural stability, mechanical properties, electronic structure and thermodynamic properties have been discussed. Specifically, the elastic anisotropies of these compounds are examined, which is highly correlated with the possibility of inducing micro-cracks. Furthermore, some heterogeneous nucleation interfaces investigated by first-principles method are reviewed. Some of the theoretical results are compared with available experimental observations. We hope to illustrate that the first-principles computation can help to accelerate the design of new Mg-based materials and the development of materials genome initiative. Remaining problems and future directions in this research field are considered.

Research Area(s)

  • First-principles calculation, Magnesium alloy, Mechanical properties, Strengthening compounds, Thermodynamic properties

Citation Format(s)

First-principles Calculations of Strengthening Compounds in Magnesium Alloy : A General Review. / Liu, Yong; Ren, Hui; Hu, Wen-Cheng; Li, De-Jiang; Zeng, Xiao-Qin; Wang, Ke-Gang; Lu, Jian.

In: Journal of Materials Science and Technology, Vol. 32, No. 12, 12.2016, p. 1222-1231.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journal