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 ...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.展开更多
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)+3 种基金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 2Transformation of Scientific and Technological Achievements Special Guide Project of Shanxi Province(No.201604D131029)
文摘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.
