利用基于密度泛函理论的平面波超软赝势方法,分别计算了NbC/α-Fe界面模型的几何结构和电子结构,在此基础上,探讨了含铌微合金钢中NbC与α-Fe界面关系及作用机理.结果表明,NbC析出物趋向于以α-Fe的体心Fe原子作为键桥结合;对上述结合方式模型的态密度、电荷密度和重叠布居数的分析表明,界面主要通过NbC顶端的C原子和Nb原子与相邻的体心Fe原子以共价键方式结合,使NbC/α-Fe界面体系在(110)面的结合能力增强,而NbC本身作为硬质点存在,能够阻止滑移进行,最终起到沉淀强化的作用.
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