金属Zr的电子结构和物理性质

Electronic structures and physical properties of Zr metal

依据ＯＡ 理论确定ｈｃｐ αＺｒ 的电子结构为［Ｋｒ］（４ｄｎ）０ ．３９６８（４ｄｃ）２ ．１４２８（５ｓｃ）１ ．２６２０（５ｓｆ）０ ．１９８４ ， 并计算了它的势能曲线、晶格常数、结合能、弹性和热膨胀系数随温度的变化。另外， 还对其ｂｃｃ 结构和ｆｃｃ结构初态特征晶体和初态液体的电子结构进行了研究。

The electronic structure of pure α Zr metal with hcp structure has been determined by one atom (OA) theroy, it's [Kr](4d n) 0.396 8 (4d c) 2.142 8 (5s c) 1.262 0 (5s f) 0.198 . According to its electronic structure, the potential curve, cohesive energy, lattice constant, elasticties and the temperature dependence of linear thermal expansion coefficient have been calculated. The electronic structures and characterstic properties of this metal with bcc and fcc structures and liquid have also been studied. It has been discussed for that the pure Zr metal with hcp and bcc structures can exist naturally, but those with fcc structure can not.