胶体模型与金属中点缺陷的研究

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。

Research on the jellium model and point defects in metal

On the basis of both our work on electronic structures and positron annihilation lifetimes for point defects and point-like defects in aluminium and the comparison with the related experimental data in details, the applicability of the jellitum model as well as its correction are described. The validity and limitations of other density functional theory methods such as Puska's noninteraction atom model and PLAPW method are also discussed. It is shown that the jellium model is a useful tool to calculate the electronic structures of smaller voids (dia. <4nm) in metals.