掺Cu的RECo_5型金属间化合物的电子结构  

Electronic Structure of RECo5 Type Intermetallic Compounds Contained Element Cu

作　　者：刘森英[1] 高哲[1] 李铿[1] 李俊清[2] 王崇愚[3] 

机构地区：[1]北京科技大学 [2]中国科技大学 [3]北京钢铁研究总院

出　　处：《北京科技大学学报》1989年第3期276-283,共8页Journal of University of Science and Technology Beijing

摘　　要：基于合金元素的晶位占据特性,本文提出了一个用于研究非磁性元素Cu作用机制的模型体系,计算了它们的电子结构。结果表明:Cu置换2c晶位Co导致体系能谱向浅势阱移动,能隙减小,原子间电荷重新分布,并产生了新的由杂质贡献的态;分波局域态密度给出了体系中各原子间的轨道相互作用。对Hellmman-Feynman力的分析表明:Cu置换2c晶位Co显著降低了体系的热膨胀各向异性。In this paper, based on the feature of crystal sites occupiedby alloying elements, a model cluster, investigating the interacting mechanisms of nonmagnetic element Cu in RECo5 type alloy, has been presented. The electronic structure has been calculated with SCF-X-SW method. The calculating results show that, after Cu replaces 2c crystal site Co, the energy spectrum ol the model cluster will move towards shallow well potential, energy gap will become small, the charge a momg the atoms will be redistributed, and some new stales to which impurity contributes will be produced; Partial-wave local density of slates gave interactions between atoms. Results of Hellmman-Feynman force show that thermal expansion anisotropy of the model cluster will be decreased considerably after Cu insteads of 2c crystal site Co.

关 键 词：金属间化合物 铜 永磁合金 电子 

分 类 号：TG132.27[一般工业技术—材料科学与工程]