用量子化学从头算方法计算含硼小体系的电子结构,然后用原子间相互作用对势处理奥氏体大体系,总能量为小体系与大体系的迭加.分析讨论了B在奥氏体中的占位、固溶度及对马氏体相变的影响,并与实验合金的成分、组织结构及性能进行了对比.Fe Cr Mn C B系实验合金随含硼量增加,原子平均结合能降低,越易产生摩擦诱发马氏体,提高其耐磨性. The ab initio method was used to calculate the electronic structure of the boron-containing small system, and then the potential energy was used to treat the large-scale austenite system by the interaction between atoms. The total energy was the superposition of the small system and the large system. The solid solution degree and the martensitic transformation were compared with those of the experimental alloy.The results show that with the increase of the boron content and the average bonding energy Reduce, the more easy to produce friction-induced martensite, improve its wear resistance.