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在用胶体模型的密度泛函理论方法系统地计算金属Al中的点缺陷和类点缺陷电子结构的基础上,参照有关的实验资料进行比较,探讨了胶体模型方法的可靠性、局限性及对其局限性的修正方法.分析比较了胶体模型、Puska的无相互作用原子模型、FLAPW等常见的密度泛函理论计算方案,探讨了各自的利弊。得出了胶体模型方法对于研究金属中的小微空洞(平均半径小于4nm)是一种有效、简捷的近似计算方法的结论.
Based on the density functional theory of colloidal model, we systematically calculate the point defect and the defect-like electronic structure in the metal Al, and compare the experimental data with reference to the relevant experimental data to discuss the reliability and limitations of the colloidal model method. The method of correcting its limitations. The colloidal model, Puska’s Atomless Atom Model, FLAPW and other common density functional theory calculations were compared and analyzed, and their respective advantages and disadvantages were discussed. It is concluded that the colloidal model method is an effective and simple approximation method for the study of small micro-voids (average radius less than 4nm) in metals.