六角密排金属主滑移面选择的电子结构研究

ELECTRONIC STRVCTURE ANALYSIS OF PRIMARY SLIP PLANES IN HEXAGONAL CLOSE-PACKED METALS

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。

Based on the electronic structure theory, the electronic structure and some parameters were calculated for hop metals by using the discrete variational Xa cluster method,and the intrinsic relationship between the interaction parameters and the properties of materials was discussed. A criterion of the choice of primary slip planes for hop metals was advanced by using the electronic structure theory. The primary slip planes are (0001) for Zr, Cd, Co, Be;{1010} for Ti, Zr, Mg, and both of (0001) and {1010} for Y and Sc at low temperattire. The conclusions are in agreement with experimental observations.