论文标题
通过移动晶界对溶质阻力的直接原子建模
Direct atomistic modeling of solute drag by moving grain boundaries
论文作者
论文摘要
我们表明，分子动力学（MD）模拟能够通过移动晶界（GBS）来再现溶质隔离大气的阻力。尽管晶格扩散在MD时间尺度上冻结了，但加速的GB扩散提供了足够的原子迁移率，以允许隔离原子遵循移动的GB。这一发现打开了使用MD方法以原子精度研究溶质阻力效应的可能性。我们证明，移动的GB激活扩散并改变了晶格区域中的短距离顺序。还表明，移动的GB拖动了非平衡空位的气氛，该空缺加速了周围晶格区域的扩散。
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.
