First-principles study of the(Cu_xNi_(1-x))_3 Sn precipitations with different structures in Cu–Ni–Sn alloys

The structural parameters, the formation energies, and the elastic and thermodynamic properties of the （CuxNi1-x）3Sn phase with different structures are studied by the virtual crystal approximation （VCA） and super-cell （SC） methods. The lattice constants, formation energies, and elastic constants obtained by SC and VCA are generally consistent with each other. It can be inferred that ttle VCA method is suitable for （CuxNil ,）3Sn ordered phase calculation. The calculated results show that the equilibrium structures of Cu3Sn and Ni3Sn are D0a and D019 respectively. （CuxNi1-x）3Sn D03 with various components are the mctastable phase at temperature of 0 K, just as D022 and L I2. With the temperature increase, tile free energy of the D03 is lower than those of D022 and L12, and D022 and L12 eventually turn into D03 in tile aging process. The （CuxNi1-x）3Sn D022 is first precipitated in a solid solution because its structure and cell volume are most similar to Ihose of a solid solution matrix. The LI2 and the D022 possess better mechanical stability than the D03. Also, they may play a more important role in the strengthening of Cu-Ni-Sn alloys. This study is valuable lk）r further research on Cu-Ni-Sn alloys.

Electronic structure and optical properties of Sn_(2x)Ga_(2(1-x))O_3 compounds

Band structure, density of states, electron density difference, and optical properties of intrinsic β-Ga2O3 and Sn2xGa2(1-x)O3 (x= 3.125%-6.25%) compounds are studied using first-principle calculations based on the density functional theory. The anisotropic optical properties are investigated by means of the complex dielectric function, which are explained by the selection rule of band-to-band transitions. All the calculation results indicate that the conductivity of Sn2xGa2(1-x)O3 is super to β-Ga2O3, and the calculated results consist with experiments that have been reported.