Structures and Properties of Sc and Y Metals

来源期刊：中南大学学报(英文版)2000年第3期

论文作者：PENG Kun XIE You-qing PENG Hao XU Ying-hong

文章页码：136 - 139

Key words：scandium; yttrium; electronic structure; cohesive energy; crystal structure

Abstract: The electronic structures of pure Sc and Ymetals 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)^0.7635 and [Kr](4d_c)^{1.293 0}(5s_c)^{0.947 0}(5s_f)^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.