金属Hf的电子结构和物理性质

来源期刊：中南大学学报(自然科学版)1999年第6期

论文作者：彭坤 谢佑卿 贺昱

文章页码：611 - 614

关键词：金属Hf;电子结构;晶格常数;结合能

Key words：Hf metal; electronic structure; lattice constant; cohesive energy

摘    要：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](5d_n)^{0.368 0}(5d_c)^{2.041 4} (6s_c)^{1.406 6} (6s_f)^{0.184 0}，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．

Abstract: 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.