摘要
By one-atom theory, the electronic structure of pure Al metal with f. c. c. structure has been determined to be [Ne](3s c)1.8790 (3p c)0.4982 (3s f+3p f)0.6228. According to this electronic structure, the potential curve, lattice constant, cohesive energy, elastisity, and the temperature dependence of the linear thermal expansion coefficients have been calculated. The electronic structures and characteristic properties of Al metals with b. c. c., h. c. p. structures and liquid have been studied. It is argued that the pure Al metal with f. c. c. structure can exist naturally, but with b. c. c. and h. c. p. structures cannot.
基金
Project supported by the National Natural Science Foundation of China (Grant No.59671030), Natural Science Foundation of Hunan Province and Open Foundation of State Key Laboratory for Powder Metallurgy.