Thermal stability and elastic properties of Mg<sub>2</sub>X (X = Si, Ge, Sn, Pb) phases from first-principle calculations期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Thermal stability and elastic properties of Mg₂X (X = Si, Ge, Sn, Pb) phases from first-principle calculations

Authors:	Dianwu Zhou Jinshui LiuShaohua Xu Ping Peng

Affiliation:	^a State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body, Hunan University, Changsha City, Hunan Province 410082, China ^b School of Materials Science and Engineering, Hunan University, Changsha City, Hunan Province 410082, China

Abstract:	Thermal stabilities, elastic properties and electronic structures of Mg₂Si, Mg₂Ge, Mg₂Sn and Mg₂Pb have been determined from first-principle calculations. The calculated heats of formation and cohesive energies show that Mg₂Ge has the strongest alloying ability and Mg₂Si has the highest structural stability. Gibbs free energy, heat capacity and Debye temperature are calculated and discussed. The elastic parameters are calculated, the bulk moduli, shear moduli, Young’s moduli and poisson ratio value are derived, the brittleness and plasticity of these phases are discussed, and the brittle behavior and structural stability mechanism are also explained through the densities of states (DOS) of these intermetallic compounds.

Keywords:	Magnesium alloy First-principle calculations Electronic structure Elastic properties
本文献已被 ScienceDirect 等数据库收录！