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。
Based on the feature of crystal sites occupied by alloying elements, amodel cluster, investigating the interaction mechanisms of nonmagnetic element Cuin RECo_5 type alloy, has been presented. The electronic structure has been calcula-ted with SCF-X_α-SW method. The calculating results show that, after Cu replaced2c crystal site Co, the energy spectrum of the model cluster will move towards shal-low trap potential, energy gap will become small, the charge among the atoms willredistribute, and some new states to which impurity contributes will produce. Partial-wave local density of states gives the interactions between atoms. Results of Hellm-man-Feynman force show that thermal expansion anisotropy of the model clusterdecreases considerably after Cu substitutes for 2c crystal site Co.
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