By means of one-atom state method, the electronic structure of Ni metal has been determined to be [Ar] (3d_n)^(2.69)(3d_m)^(0.66)(3d_c)^(5.24)(4s_c)^(0.25)(4s_f)^(1.16), by which the potential curve, lattice constant,...By means of one-atom state method, the electronic structure of Ni metal has been determined to be [Ar] (3d_n)^(2.69)(3d_m)^(0.66)(3d_c)^(5.24)(4s_c)^(0.25)(4s_f)^(1.16), by which the potential curve, lattice constant, cohesive energy, verious elastic moduli and the temperature dependences of linear thermal expansion coefficient and specific heat have been calculated. The theoretical values of these properties are in good agreement with experiments, showing the basic completeness of the systematic analysis of Ni metal along electronic structurecrystal structure-physical properties.展开更多
基金Project supported by the Science Foundation of China National Nonferrous Metals Industry Corporation.
文摘By means of one-atom state method, the electronic structure of Ni metal has been determined to be [Ar] (3d_n)^(2.69)(3d_m)^(0.66)(3d_c)^(5.24)(4s_c)^(0.25)(4s_f)^(1.16), by which the potential curve, lattice constant, cohesive energy, verious elastic moduli and the temperature dependences of linear thermal expansion coefficient and specific heat have been calculated. The theoretical values of these properties are in good agreement with experiments, showing the basic completeness of the systematic analysis of Ni metal along electronic structurecrystal structure-physical properties.