First-principles Study of Structure, Elastic and Electronic Properties of Precipitates Al3Fe, Al6Mn and Mg2Si in Al-Mg Alloys

Materials Science and Engineering, pp. 876-883 (2017) No AccessFirst-principles Study of Structure, Elastic and Electronic Properties of Precipitates Al3Fe, Al6Mn and Mg2Si in Al-Mg AlloysYuan-Chun Huang, Yin Li and Zheng-Bing XiaoYuan-Chun HuangSchool of Mechanical and Electrical Engineering, Central South University, Changsha 410083, ChinaLight Alloys Research Institute, Central South University, Changsha 410083, ChinaCorresponding author, Yin LiLight Alloys Research Institute, Central South University, Changsha 410083, China and Zheng-Bing XiaoSchool of Mechanical and Electrical Engineering, Central South University, Changsha 410083, ChinaLight Alloys Research Institute, Central South University, Changsha 410083, Chinahttps://doi.org/10.1142/9789813226517_0125Cited by:1 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The structural, elastic and electronic properties of Al3Fe, Al6Mn and Mg2Si have been researched by first-principles calculations within the framework of generalized gradient approximation (GGA). The structural parameters and electronic structure such as lattice constant (a0), shear modulus (G) and density of states (DOS) are in good agreement with the theoretical and experimental results available. It can be inferred from the negative cohesive energy and formation enthalpy that these compounds are structural stable, and the Al3Fe phase is much steady from energetic point of view. The elastic constant of these phases obtained comply with the mechanical stability conditions. Then the shear modulus G, bulk modulus B, Young's modulus E and Poisson's ratio v of the studied compounds were concluded. Electronic structure of these compounds has been analyzed from electron density and density of states distribution. Keywords: First-principlesAl-Mg alloysDFTelastic propertieselectronic properties FiguresReferencesRelatedDetailsCited By 1Theoretical Prediction of Structural, Mechanical, and Thermophysical Properties of the Precipitates in 2xxx Series Aluminum AlloyXuewei Fang, Yefei Li, Qiaoling Zheng, Jianye Guo and Yanmei Yang et al.17 December 2022 | Metals, Vol. 12, No. 12 Materials Science and EngineeringMetrics History KeywordsFirst-principlesAl-Mg alloysDFTelastic propertieselectronic propertiesPDF download