Abstract We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB diffusion provides enough atomic mobility to allow the segregated atoms to follow the moving GB. This finding opens the possibility of studying the solute drag effect with atomic precision using the MD approach. We demonstrate that a moving GB activates diffusion and alters the short-range order in the lattice regions swept during its motion. It is also shown that a moving GB drags an atmosphere of non-equilibrium vacancies, which accelerate diffusion in surrounding lattice regions.

中文翻译：

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通过移动晶界对溶质阻力进行直接原子建模

摘要 我们表明，分子动力学 (MD) 模拟能够通过移动晶界 (GB) 来再现溶质偏析气氛的阻力。尽管晶格扩散在 MD 时间尺度上被冻结，但加速的 GB 扩散提供了足够的原子迁移率，以允许隔离的原子跟随移动的 GB。这一发现开启了使用 MD 方法以原子精度研究溶质阻力效应的可能性。我们证明了移动的 GB 会激活扩散并改变其运动期间扫过的晶格区域中的短程顺序。还表明，移动的 GB 会拖曳非平衡空位的气氛，这会加速周围晶格区域的扩散。