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
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.
