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利用量子化学从头计算方法、密度泛函理论的超软赝势方法和半经验原子间相互作用对势相结合,在计算偏聚结构晶胞结合能的基础上,选择偏聚晶胞组合处理方法,计算出高碳合金钢DM8钢、DM8A钢、DM8′钢及DM8A′钢马氏体基体原子间的结合能随C、Si、Ni含量变化的变化规律。得出:①DM8钢、DM8A钢、DM8′钢及DM8A′钢马氏体基体原子间的结合能随C、Si、Ni含量的增加呈逐渐增加的趋势;②Si含量比Ni含量的变化对马氏体基体强度影响大;③当其它元素含量都不变时,Si或Ni的含量在0.2%～0.6%,Ni含量对原子间的结合能影响高于Si,Si或Ni的含量在0.6%～0.8%,转换为Si含量对原子间的结合能影响高于Ni。这些结果为根据性能要求进行合金设计提供部分理论依据。
Based on the ab initio method of quantum chemistry, the super-soft pseudopotential method of density functional theory and the semi-empirical interaction between atoms, we calculated the binding energy of unit cell in segregation structure, , The binding energies of C, Si, Ni content in high carbon alloy steel DM8 steel, DM8A steel, DM8 ’steel and DM8A’ martensitic matrix were calculated. The results show that: (1) The binding energy between martensite matrix of DM8 steel, DM8A steel, DM8 ’steel and DM8A’ steel tends to increase with the increase of C, Si, Ni content; The content of Si or Ni is 0.2% ~ 0.6%, the binding energy of Ni content is higher than that of Si, the content of Si or Ni is 0.6% ~ 0.8%, the conversion to Si content on the binding energy of atoms than Ni. These results provide some theoretical basis for designing the alloy according to the performance requirements.