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Structural, elastic and electronic properties of Mg(Cu1−xZnx)2 alloys calculated by first-principles |
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| Authors: | Meng-Meng WuYi Jiang Ji-Wei WangJian Wu Bi-Yu Tang Li-Ming PengWen-Jiang Ding |
| Affiliation: | a School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China b Department of Physics, Xiangtan University, Hunan Province 411105, China c Light Alloy Net Forming National Engineering Research Center, School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai 200030, China |
| Abstract: | The structural, elastic and electronic properties of Mg(Cu1−xZnx)2 alloys (x = 0, 0.25, 0.5,and 0.75) were investigated by means of first-principle calculations within the framework of density functional theory (DFT). The calculation results demonstrated that the partial substitution of Cu with Zn in MgCu2 leaded to an increase of lattice constants, and the optimized structural parameters were in very good agreement with the available experimental values. From energetic point of view, it was found that with increase of Zn content the structural stability of Mg(Cu1−xZnx)2 alloys decreased apparently. The single-crystal elastic constants were obtained by computing total energy as a function of strain, and then the bulk modulus B, shear modulus G, Young's modulus Y and Poisson's ratio ν of polycrystalline aggregates were derived. The calculated results showed that among the Mg(Cu1−xZnx)2 alloys, MgCuZn exhibited the largest stiffness, while Mg2Cu3Zn showed the best ductility. Finally, the electronic density of states (DOSs) and charge density distribution were further studied and discussed. |
| Keywords: | Mg(Cu1&minus xZnx)2 alloys Elastic properties Mechanical properties Electronic structure First-principle calculations |
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