体心立方金属滑移系选择的分子轨道理论判别

Determination of the Choice of Slip Systems for bcc Metals by Molecular Orbital Theory

以电子结构理论为基础，运用离散变分Ｘα原子簇方法计算了体心立方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材料宏观性能间的内在联系．以相互作用参数τ（ｈｋｌ）和ｔ［ｕｖｗ］为基础，提出了基于电子结构理论的体心立方金属滑移系选择的判据．低温下体心金属的首选滑移系为｛１１０｝〈１１１〉，所得到的结论与实验观测相符．

Based on the electronic structure theory,the electronic structure and some parameters are calculated for cube metals by using the discrete variational Xα cluster method,and the intrinsic relationship between the interaction parameters and the properties of materials have been discussed.A criterion of the choice of slip systems for cube metals is advanced on the basis of the electronic structure theory.The primary slip systems are {1 1 0}〈1 1 1〉 for bcc metals at low temperature.The conclusions agree with those by the experimental observation. [