Electronic structures and properties of Ti, Zr and Hf metals

来源期刊：中南大学学报(英文版)2001年第2期

论文作者：XIE You-qing Peng Kun YANG Xin-xin

文章页码：83 - 88

Key words：electronic structure; Ti; Zr; Hf; lattice constant; cohesive energy; crystal structure

Abstract: The electronic structures of pureTi, Zr andHfmetalswith hcp structurewere determined by one atom (OA) theory. According to the electronic structures of these metals ,their potential curves, cohesive energies, lattice constants, elasticities and the temperature dependence of linear thermal expansion coefficients were calculated. The electronic structures and characteristic properties of these metals with bcc and fcc structures and liquids were also studied. The results show that the electronic structures of Ti, Zr and Hf metals are respectively [Ar](3dn)^{0.481 0}(3dc)^{2.085 7}(4sc)^1.0000(4sf)^0.4333, [Kr](4dn)^0.3968(4dc)^2.1428(5sc)^{1.262 0}(5sf)^0.1984, [Xe](5dn)0.3680(5dc)^{2.041 4}(6sc)^1.4066(6sf)^0.1840. It is explained why the pure Ti, Zr and Hf metals with hcp and bcc structures can exist naturally, while those with fcc structure can not.