α-Fe中〈110〉倾斜晶界的分子动力学研究

〈110〉 Tilt Grain Boundaries in BCC Fe Studied by Molecular Dynamics

  • 摘要: 采用分子动力学结合不同原子间相互作用势函数研究了α-Fe中具有不同位相差(26°~140°)的〈110〉倾斜晶界的强度、γ面及滑移系,并通过模拟准静态拉伸试验研究了各晶界解理断裂过程。研究结果表明,随着位相差的增加,晶界能量在110°附近出现极小值,Σ3112晶界是α-Fe〈110〉倾斜晶界中最稳定的晶界之一;Σ3111晶界解理断裂能量计算结果与实验和第一性原理计算结果符合得很好;Σ3112晶界解理断裂过程中伴随着孪生与滑移,从而导致其解理断裂能量高于晶界形成能。

     

    Abstract: Different 〈110〉 high angle tilt grain boundaries with misorientation angle varied from 26° to 140° in α-Fe were studied by molecular dynamics. A set of recently developed Fe-Fe interatomic potentials was used to deduce the most energetically favorable grain boundary structure and construct γ-surface profile. The width, interface energy and barrier for the grain boundary sliding of the above mentioned grain boundaries were therefore determined. It is found that the energy barrier for a grain boundary to slide depends on the grain boundary structure, whereas grain boundaries with essentially different structures may have approximately the same interface energy. The cleavage fracture energy of Σ3111 obtained in this study agrees well with the available experiment and DFT data. Twins are formed concomitantly with sliding during the fracture of Σ3112 grain boundary.

     

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