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金属学报  1998 

六角密排金属主滑移面选择的电子结构研究

, PP. 673-677

Keywords: 电子结构,滑移,形变,六角密排金属

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Abstract:

运用基于局域密度泛函近似的离散变分Xa原子簇方法计算了六角密排金属的电子结构及其相互作用参数,讨论了相互作用参数与其宏观性能间的内在联系以相互作用参数γ(hkjl)为基础,提出了基于电子结构理论的六角密排金属主滑移面选择的判据所得结论与实验观测相符

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