(中南工业大学 材料科学与工程系，长沙 410083)
摘 要: 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。
关键字: 金属Zr；电子结构；晶格常数；结合能；非自然态
中图分类号：TG111
（Department of Materials Science and Engineering,
Central South University of Technology, Changsha 410083, P.R.China）
Abstract:The electronic structure of pure α-Zr me tal with hcp structure has been determined by one-atom (OA) theory, it's [Kr](4dn)0.3968(4dc)2.1428(5sc)1.2620(5sf)0.1984. According to its electronic structure, the potential curve, cohesive energy, lattice constant, elasticity and the temperature dependence of linear thermal expansion coefficient have been calculated. The electronic structures and characteristic 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.
Key words: Zr metal; electronic structure; lattice constant; cohesive energy
