摘要
According to the correlativity between energy, volume and electronic structure of characteristic crystals and bound conditions of OA theory, the Gibbs energy function, atomic volume function and electronic structure of Ag Cu alloys have been determined. Then the electronic structure and properties of disordered alloys with any composition and ordered alloys with any ordering degree can be calculated. The number of d c covalent electrons in the states of Ag characteristic atoms decreases with the increase of Cu atoms in the nearest neighbouring shell. The number of d c covalent electrons in the states of Cu characteristic atoms decreases with the increase of Ag atoms in the nearest neighbouring shell. Such changes lead to the tendencies of atomic segregation and partition into two phases in the Ag Cu system.
According to the correlativity between energy, volume and electronic structure of characteristic crystals and bound conditions of OA theory, the Gibbs energy function, atomic volume function and electronic structure of Ag?Cu alloys have been determined. Then the electronic structure and properties of disordered alloys with any composition and ordered alloys with any ordering degree, can be calculated. The number ofd c covalent electrons in the states of Ag characteristic atoms decreases with the increase of Cu atoms in the nearest neighbouring shell. The number ofd c covalent electrons in the states of Cu characteristic atoms decreases with the increase of Ag atoms in the nearest neighbouring shell. Such changes lead to the tendencies of atomic segregation and partition into two phases in the Ag?Cu system.
基金
Project supported by the Na tional Natural Science Foundation of Chi m(Grant Nos.59371029,59671030
