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

Yong Liu¹，Hui Ren¹，Wen-Cheng Hu¹，De-Jiang Li²，Xiao-Qin Zeng³，Ke-Gang Wang⁴，Jian Lu^5,6

1. Key Laboratory of Near Net Forming of Jiangxi Province,Nanchang University2. National Engineering Research Center of Light Alloys Net Forming,Shanghai Jiao Tong University3. State Key Laboratories of Metal Matrix Composite,Shanghai Jiao Tong University4. Mechanical and Aerospace Engineering Department,Florida Institute of Technology5. Department of Mechanical and Biomedical Engineering,City University of Hong Kong6. Centre for Advanced Structural Materials,City University of Hong Kong,Shenzhen Research Institute

摘 要：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.

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