钪、钇的电子结构和物理性质

Electronic Structure and Property of Scandium and Yttrium Metals

依据金属单原子理论确定了密排六方结构α Sc和α Y的电子结构分别为 [Ar]( 3dc) 1.3315( 4sc) 0 .90 50 ( 4sf) 0 .7635和 [Kr]( 4dc) 1.2 930 ( 5sc) 0 .94 70( 5sf) 0 .760 0 ,并计算了它们的势能曲线、晶格常数、结合能、弹性和热膨胀系数随温度的变化。对其体心立方结构初态特征晶体和初态液体的电子结构进行了研究。提供了不同晶体结构Sc和Y的结构参数和性能参数 ,为金属Sc和Y及其相关材料的理论设计提供了完整的数据资料。

The electronic structures of pure Sc and Y metals with hcp structure were determined by one atom (OA) theory. They are [A](3d c) 1.3315 (4s c) 0.9050 (4s f) 0.7635 and [Kr](4d c) 1.2930 (5s c) 0.9470 (5s f) 0.7600 . According to their electronic structures, their potential curves, cohesive energies, lattice constants, elasticity and the temperature dependence of linear thermal expansion coefficients were calculated. The electronic structures and characteristic properties of these metals with bcc structures and primary liquids were also studied. The structural parameters and property parameters of Sc and Y with different crystal structures were obtained, so a series of complete data for the theoretical design of Sc and Y based materials is supplied.