金属Hf的电子结构和物理性质

ELECTRONIC STRUCTURE AND PHYSICAL PROPERTIES OF Hf METAL

依据金属单原子理论（ＯＡ） 确定了密排六方结构（ｈｃｐ） αＨｆ 的电子结构为［Ｘｅ］（５ｄｎ）０ ．３６８０（５ｄｃ）２．０４１ ４（６ｓｃ）１．４０６ ６（６ｓｆ）０．１８４０ ，通过计算得到了其势能曲线、晶格常数、结合能、弹性和热膨胀系数随温度的变化，对其体心立方结构（ｂｃｃ）和面心立方结构（ｆｃｃ）初态特征晶体和初态液体的电子结构进行了研究，分析了ｆｃｃ 结构的Ｈｆ 不能以纯组元的形式在自然界中存在的原因，得到了不同晶体结构Ｈｆ 的结构参数和性能参数，为金属Ｈｆ 及其相关材料的理论设计提供了完整的数据资料．

The electronic structure of pure Hf metal with hcp structure was determined by one atom theory (OA), that is, [Xe](5d n) 0.368 0 (5d c) 2.041 4 (6s c) 1.406 6 (6s f) 0.184 0 . And according to its electronic structure, its potential curve, cohesive energy, lattice constant, elasticity and the temperature dependence of linear thermal expansion coefficient were calculated. The electronic structures and characteristic properties of Hf with bcc, fcc structure and primary liquid also was studied and analyzed. And the reason why pure Hf with fcc structure can not exist naturally was also analyzed. The structural parameters and property parameters of Hf with different crystal structures were presented, which supplied a complete series of data for the theoretical design of Hf based alloy.