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

作　　者：Yong Liu Hui Ren Wen-Cheng Hu De-Jiang Li Xiao-Oin Zeng Ke-Gang Wang Jian Lu 

机构地区：[1]Key Laboratory of Near Net Forming of Jiangxi Province. Nanchang University, Nanchang 330031, China [2]National Engineering Research Center of Light Alloys Net Forming, Shanghai Jiao Tong University, Shanghai 200240, China [3]State Key Laboratories of Metal Matrix Composite, Shanghai Jiao Tong University, Shanghai 200240, China [4]Mechanical and Aerospace Engineering Department, Florida Institute of Technology, Melbourne, FL 32901, USA [5]Department of Mechanical and Biomedical Engineering, City University of Hong Kong, Kowloon, Hong Kong, China [6]Centre for Advanced Structural Materials, City University of Hong Kong, Shenzhen Research Institute, 8 Yuexing 1st Road, Shenzhen Hi-Tech Industrial Park, Nanshon District, Shenzhen, China

出　　处：《Journal of Materials Science & Technology》2016年第12期1222-1231,共10页材料科学技术（英文版）

基　　金：the National Key Basic Research Program under the Grant No.2012CB932203;the Croucher Foundation(No.9500006);Hong Kong Collaborative Research Fund(CRF)Scheme(No.C4028-14G);the National Natural Science Foundation of China(No.51464034)

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.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.

关 键 词：Magnesium alloy Strengthening compounds First-principles calculation Mechanical properties Thermodynamic properties 

分 类 号：TG146.22[一般工业技术—材料科学与工程]