Electronic structural,elastic properties of MgCu_2 and Mg_2Si phases based on first-principles calculations  

Mg_2Si和MgCu_2相电子结构、弹性性能第一性原理研究（英文）

作　　者：ZHANG Le-ting HOU Hua WEN Zhi-qin GUO Ya-qiong 张乐婷;侯华;文志勤;郭亚琼(中北大学材料科学与工程学院,山西太原030051)

机构地区：[1]School of Materials Science and Engineering, North University of China, Taiyuan 030051, China

出　　处：《Journal of Measurement Science and Instrumentation》2017年第3期289-294,共6页测试科学与仪器（英文版）

基　　金：National Natural Science Foundation of China(Nos.U1610123,51674226,51574207,51574206,51274175);International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320);Science and Technology Major Project of Shanxi Province(No.MC2016-06);International Science and Technology Cooperation Project of Shanxi Province(No.2015081041);Research Project Supported by Shanxi Scholarship Council of China.(No.2016-Key 2;Transformation of Scientific and Technological Achievements Special Guide Project of Shanxi Province(No.201604D131029)

摘　　要：The properties of MgCu2and Mg2Si phases were discussed by the first-principle calculations,which include electronicstructure,structural stability and elastic properties.The calculated structural parameters tally with experimental and previoustheoretical data.The results of formation heat and cohesive energy indicate that MgCu2has stronger structural stability andMg2Si has stronger alloying ability.The calculated results of shear modulus G,bulk modulus B and Young^modulus E indicatethat MgCu2is ductile material and Mg2Si is brittle material with larger stiffness.The calculation results of density of state(DOS)and population analysis show that the Mg〗Si has stronger ionic bond.

关 键 词：FIRST-PRINCIPLES MgCu2 Mg2 Si electronic structure elastic properties 

分 类 号：O469[理学—凝聚态物理]