The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom st...The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom state instead of one-electron state and a potential function with many-atom interactions instead of Schrodinger equation. The atomic state of pure metals can be constructed by some basic atomic states which obey the Pauli exclusion principle. The electronic structure of Cu metal which is [Ar](3d_n)^(4.89)(3d_c)^(4.77)(4s_f)^(1.34) has been determined by self-conslstency method. Theoretical values of many properties of Cu metal, such as lattice constant, cohesive energy, bulk modulus and temperature dependence of thermal expansion coefficient calculated according to this electronic structure are in good agreement with experiments.展开更多
According to one-atom theory of pure metals,the electronic structure of hcp α-Co has been determined to be [Ar](3dn)0.46(3dm)1.86(3dc)5045(3se)0.03(4sf)1.30.The potential curve,cohesiw energy,lattice parameter,magnet...According to one-atom theory of pure metals,the electronic structure of hcp α-Co has been determined to be [Ar](3dn)0.46(3dm)1.86(3dc)5045(3se)0.03(4sf)1.30.The potential curve,cohesiw energy,lattice parameter,magnetism,elasticity and temperature dependences of specific heat and linear thermal expansion coefficient of the hcp α-Co are calculated.The theoretical values of these properties are compared with those obtained from experiments and calculated by LSDA and GGA methods.Three possible states ψβ(dn→dc),ψβ(dm→dc) and ψβ(sf→dc) for fcc β-Co are designed.The conversion of hcp α-Co→fcc β-Co occurs due to the increase of covalent electrons in state t2g Because the differences in the states,bond parameters and properties between hcp α-Co and fcc β-Co are very small,the two forms normally coexist at room temperature.展开更多
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The main purpose of the present work is to introduce a simple and effective method in order to analyse the structure and properties of both pure metals and alloys. The main points of this method are to use one-atom state instead of one-electron state and a potential function with many-atom interactions instead of Schrodinger equation. The atomic state of pure metals can be constructed by some basic atomic states which obey the Pauli exclusion principle. The electronic structure of Cu metal which is [Ar](3d_n)^(4.89)(3d_c)^(4.77)(4s_f)^(1.34) has been determined by self-conslstency method. Theoretical values of many properties of Cu metal, such as lattice constant, cohesive energy, bulk modulus and temperature dependence of thermal expansion coefficient calculated according to this electronic structure are in good agreement with experiments.
基金Project supported by the National Natural Science Foundation of China.
文摘According to one-atom theory of pure metals,the electronic structure of hcp α-Co has been determined to be [Ar](3dn)0.46(3dm)1.86(3dc)5045(3se)0.03(4sf)1.30.The potential curve,cohesiw energy,lattice parameter,magnetism,elasticity and temperature dependences of specific heat and linear thermal expansion coefficient of the hcp α-Co are calculated.The theoretical values of these properties are compared with those obtained from experiments and calculated by LSDA and GGA methods.Three possible states ψβ(dn→dc),ψβ(dm→dc) and ψβ(sf→dc) for fcc β-Co are designed.The conversion of hcp α-Co→fcc β-Co occurs due to the increase of covalent electrons in state t2g Because the differences in the states,bond parameters and properties between hcp α-Co and fcc β-Co are very small,the two forms normally coexist at room temperature.
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.
