摘要
依据纯金属单原子理论 (OA)确定了体心立方结构 (bcc)V ,Nb ,Ta的电子结构依次为 [Ar] ( 3dn) 1 .6 8( 3dc) 2 .94 ( 4sc) 0 .1 8( 4sf) 0 .2 0 ,[Kr]( 4dn) 0 .2 5( 4dc) 4.1 5( 5sc) 0 .2 1 ( 5sf) 0 .39,[Xe] ( 5dn) 0 ( 5dc) 3.92 ( 6sc) 0 .59( 6sf) 0 .50 ;并对V ,Nb ,Ta的面心立方结构 ( fcc)和密排六方结构 (hcp)初态特征晶体的电子结构进行了研究。在此基础上定性地解释了V ,Nb ,Ta的电子结构和晶体结构之间的关系 ;定性解释了bcc结构V ,Nb ,Ta之间力学性质和输运性质的差异与电子结构的关系 ;定量计算了其晶格常数、结合能、势能曲线、弹性和热膨胀系数随温度的变化。
Using the One-Atom Theory (OA), the electronic structures of pure V, Nb, Ta metal with bcc structure were determined as following respectively: [Ar](3d n) 1.68(3d c) 2.94(4s c) 0.18(4s f) 0.25, [Kr](3d n) 25(3d c) 4.15(4s c) 0.21(4s f) 0.39, [Xe](3d n) 0 (3d c) 3.92(4s c) 0.59(4s f) 0.50. The electronic structures of these metals with hcp and fcc structure were also studied. According to their electronic structures, the relationship between the electronic structure and crystalline structure was explained qualitatively; the relationship between the difference of mechanical properties and transport properties of V, Nb, Ta metal with bcc structure and their electronic structures was explained qualitatively; the lattice constants, cohesive energies, potential curves, elasticities and the temperature dependence of linear thermal expansion coefficient of bcc-V, bcc-Nb and bcc-Ta were calculated quantitatively.
出处
《稀有金属》
EI
CAS
CSCD
北大核心
2004年第5期921-925,共5页
Chinese Journal of Rare Metals
基金
国家自然科学基金资助项目 ( 5 0 2 710 85 )
湖南省自然科学基金重大项目 ( 99JZY10 0 5 )
关键词
电子结构
晶体结构
晶格常数
结合能
力学性质
输运性质
electronic structure
crystalline structure
lattice constant
cohesive energy
mechanical properties
transport properties
