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Interplay between interstitial displacement and displacive lattice transformations

机译：间隙位移与位移晶格转换之间的相互作用

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摘要

Diffusionless displacive lattice rearrangements, which include martensitic transformations, are in real materials often accompanied by a displacive drag of interstitials. The interplay of both processes leads to a particular atomistic arrangement of the interstitials in the product phase, which is decisive for its performance. An archetype example is the martensitic transformation in Fe-C alloys. One of the puzzles for this system is that the deviation from the cubic symmetry (i.e., the tetragonality) in the martensite resulting from this interplay is lower than what thermodynamics dictates. In our ab initio approach, the relative motion of C in the transforming lattice is studied with the nudged elastic band method. We prove that an atomic shearlike shuffle mechanism of adjacent (112) Fe layers along the ±[111]_(bcc) directions is essential to achieve a redistribution of C atoms during the fee → bcc transition, which fully explains the abnormal behavior. Furthermore, the good agreement with experiment validates our method to treat a diffusionless redistribution of interstitials and a displacive rearrangement of the host lattice simultaneously.
机译：包括马氏体相变的无扩散位移晶格重排在实际材料中通常伴随着间隙的位移阻力。这两个过程的相互作用导致产品阶段中间隙的特定原子排列，这对其性能起决定性作用。原型示例是Fe-C合金中的马氏体转变。该系统的难题之一是由这种相互作用导致的马氏体中立方对称性（即四方性）的偏差小于热力学所规定的偏差。在我们的从头开始的方法中，使用微带弹性带方法研究了C在变换晶格中的相对运动。我们证明了沿着（[111] _（bcc）方向，相邻（112）Fe层的原子剪切状混洗机制对于在Fee→bcc过渡期间实现C原子的重新分布至关重要，这充分解释了异常行为。此外，与实验的良好一致性验证了我们的方法可以同时处理间隙的无扩散重新分布和主体晶格的置换重排。

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  • 来源
    《Physical review》 |2016年第10期|104109.1-104109.9|共9页
  • 作者

    Xie Zhang; Tilmann Hickel; Jutta Rogal; Joerg Neugebauer;

  • 作者单位

    Max-Planck-Institut fuer Eisenforschung GmbH, 40237 Duesseldorf Germany;

    Max-Planck-Institut fuer Eisenforschung GmbH, 40237 Duesseldorf Germany;

    Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universitaet Bochum, 44780 Bochum, Germany;

    Max-Planck-Institut fuer Eisenforschung GmbH, 40237 Duesseldorf Germany;

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