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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。
The geometrical and electronic structures of NbC / α-Fe interfacial model were calculated by the plane wave super soft pseudopotential method based on density functional theory. On the basis of this, the relationship between NbC and α-Fe interface in Nb-containing microalloyed steel Relationship and mechanism of action. The results show that the NbC precipitates tend to bond with the body-centered Fe atom of α-Fe as the bond. The analysis of the state density, charge density and overlap occupancy of the bond mode shows that the interface mainly consists of C atoms And Nb atoms covalently bond with adjacent body-centered Fe atoms to enhance the binding ability of the NbC / α-Fe interface system to the (110) plane while NbC itself exists as a hard point and can prevent slippage , Eventually played the role of precipitation strengthening.