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A molecular dynamics study of self-diffusion in the core of a screw dislocation in Al

机译:铝钉位错核心自扩散的分子动力学研究

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摘要

After giving an overview of the importance and present knowledge of diffusion along dislocations in materials, we present results of atomistic computer simulations of self-diffusion along a screw dislocation in Al. Using molecular dynamics simulations with an embedded-atom potential, we obtain dislocation diffusion coefficients in the presence of vacancies, self-interstitials, as well as without any point defects over a range of temperatures. Even in the absence of point defects, the dislocation core exhibits high diffusivity. The exact atomic mechanism of this intrinsic diffusion is not currently known but is likely related to thermal displacements of the dislocation line occurring by the formation and spreading of double-jogs. Equilibrium vacancies give a smaller contribution to the diffusion rate in comparison with the intrinsic mechanism, while the contribution of interstitials is negligible. The intrinsic mechanism of dislocation diffusion, if confirmed in other types of dislocations, may suggest a re-examination of our understanding of the role of point defects in dislocation mass transport.
机译:在概述了材料的位错扩散的重要性并介绍了其知识之后,我们介绍了沿Al的螺钉位错自扩散的原子计算机模拟结果。使用具有嵌入原子电势的分子动力学模拟,我们可以在存在空位,自填隙以及在一定温度范围内没有任何点缺陷的情况下获得位错扩散系数。即使没有点缺陷,位错核也显示出高扩散性。该内在扩散的确切原子机理目前尚不清楚,但可能与位错线的热位移有关,该位错线是由双点动的形成和扩展而发生的。与内在机理相比,平衡空位对扩散速率的贡献较小,而间隙的贡献可忽略不计。如果在其他类型的位错中得到证实,则位错扩散的内在机理可能暗示着对我们对点缺陷在位错传质中作用的理解的重新检验。

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