(中南工業(yè)大學(xué) 材料科學(xué)與工程系，長沙 410083)
摘 要: 依據(jù)OA理論確定hcp α-Zr的電子結(jié)構(gòu)為[Kr](4dn)0.3968(4dc)2.1428(5sc)1.2620(5sf)0.1984，并計(jì)算了它的勢能曲線、晶格常數(shù)、結(jié)合能、彈性和熱膨脹系數(shù)隨溫度的變化。另外，還對其bcc結(jié)構(gòu)和fcc結(jié)構(gòu)初態(tài)特征晶體和初態(tài)液體的電子結(jié)構(gòu)進(jìn)行了研究。
關(guān)鍵字: 金屬Zr；電子結(jié)構(gòu)；晶格常數(shù)；結(jié)合能；非自然態(tài)
中圖分類號：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
