摘要
The electronic structures of pure Sc and Y metals with hcp structure have been determined by one atom (OA) theory, which are [Ar](3d c) 1.331 5 (4s c) 0.905 0 (4s f) 0.763 5 and [Kr](4d c) 1.293 0 (5s c) 0.947 0 (5s f) 0.760 0 . According to their electronic structure, their potential curves, cohesive energies, lattice constants, elasticity and the temperature dependence of linear thermal expansion coefficients have been calculated. The electronic structures and characteristic properties of these metals with bcc structures and primary liquids have also been studied, which has supplied the structural parameters and property parameters of Sc and Y with different crystal structures and also supplied a series of complete data for the theoretical design of Sc and Y based materials.
The electronic structures of pure Sc and Y metals with hcp structure have been determined by one-atom (OA) theory, which are [Ar](3dc)1.3315(4sc)0.9050(4sf)0.7635 and [Kr](4dc)1.2930(5sc)0.9470(5sf)0.7600. According to their electronic structure, their potential curves, cohesive energies, lattice constants, elasticity and the temperature dependence of linear thermal expansion coefficients have been calculated. The electronic structures and characteristic properties of these metals with bcc structures and primary liquids have also been studied, which has supplied the structural parameters and property parameters of Sc and Y with different crystal structures and also supplied a series of complete data for the theoretical design of Sc and Y based materials.
基金
TheNaturalScienceFoundationofHunanProvince!(No.5 96 710 30 )
