论文标题

从平衡界面波动中溶质阻力力

Solute drag forces from equilibrium interface fluctuations

论文作者

Wang, Changjian, Upmanyu, Moneesh

论文摘要

多晶合金的设计取决于对扩散溶质与组成晶体接口的运动之间相互作用的预测理解。现有的框架忽略了界面结构和相之间的动态多样性和过渡。在这里,我们基于短期平衡波动开发了一个可访问的理论框架,以提取隔离溶质云施加的阻力。使用三种不同类别的计算技术,我们表明,在短时间尺度上,溶质加载界面的随机步行必然是非经典的,因为它发生在狭窄的溶质云中。云的随机演变要慢得多,使我们能够将短时行为近似为指数次伸出的布朗尼运动,其外部捕获电势,并由平均阻力力设置为刚度。在较长的时间尺度上,界面和散装力会逐渐恢复界面的经典随机步行,并通过外在迁移率设定的扩散率。可以通过{\ it ab-Initio}计算访问短时响应,为高吞吐量,合理设计提供牢固的基础,用于控制多晶中的微结构演化,尤其是纳米晶合金的基础。

The design of polycrystalline alloys hinges on a predictive understanding of the interaction between the diffusing solutes and the motion of the constituent crystalline interfaces. Existing frameworks ignore the dynamic multiplicity of and transitions between the interfacial structures and phases. Here, we develop a computationally-accessible theoretical framework based on short-time equilibrium fluctuations to extract the drag force exerted by the segregating solute cloud. Using three distinct classes of computational techniques, we show that the random walk of a solute-loaded interface is necessarily non-classical at short time-scales as it occurs within a confining solute cloud. The much slower stochastic evolution of the cloud allows us to approximate the short-time behavior as an exponentially sub-diffusive Brownian motion in an external trapping potential with a stiffness set by the average drag force. At longer time-scales, the interfacial and bulk forces lead to a gradual recovery of classical random walk of the interface with a diffusivity set by the extrinsic mobility. The short-time response is accessible via {\it ab-initio} computations, offering a firm foundation for high throughput, rational design of alloys for controlling microstructural evolution in polycrystals, and in particular for nanocrystalline alloys-by-design.

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