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-Qin Zeng Ke-Gang Wang Jian Lu
• 机 构: Key Laboratory of Near Net Forming of Jiangxi Province,Nanchang University,National Engineering Rese
• 出 处: Journal of Materials Science & Technology
• 发表日期: 2016年12期
• 关键词: bonding magnesium nucleation illustrate modulus thermodynamic constants overview

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. Morerther, some heterogeneous nucleation interfaces investigated by first-principles method are reviewed .ome 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 fie ld are considered.