基于位移纹理表征的晶界迁移机制分类法
A taxonomy of grain boundary migration mechanisms via displacement texture characterization
AI总结：
本文提出位移纹理表征框架，结合滑移矢量分析、双晶晶体学与最优输运，系统分类FCC Ni双晶中晶界迁移的多模态重排机制，并揭示晶界面取向依赖性与亚稳几何的关系。
摘要：
原子模拟目前提供了晶界（GB）迁移最详细的图像。然而，从原子模拟数据中提取单元机制十分困难，因为存在大量相互竞争、几何复杂的3D原子重排过程。在本工作中，我们引入位移纹理表征框架来分析晶界迁移过程中的原子重排事件，该框架结合了滑移矢量分析、双晶晶体学和最优输运的思想。我们描述了位移数据的两种分解类型：剪切-重排分解和最小重排分解。前者用于从剪切耦合迁移轨迹中提取重排模式，后者用于分析温度依赖的重排机制。作为位移纹理框架的一个应用，我们表征了FCC Ni双晶中一组晶体学多样的可动晶界的重排机制对晶界几何的依赖性。该分析的两项科学贡献包括：1）通过亚稳晶界几何解释了重排模式对晶界面取向的依赖性；2）提出了多模态约束晶界迁移机制的分类法，其中可能包括多个相互竞争的重排模式、周期倍增效应、不同的滑移和剪切耦合事件以及晶界自扩散。
英文摘要：
Atomistic simulations provide the most detailed picture of grain boundary (GB) migration currently available. Nevertheless, extracting unit mechanisms from atomistic simulation data is difficult because of the zoo of competing, geometrically complex 3D atomic rearrangement processes. In this work, we introduce the displacement texture characterization framework for analyzing atomic rearrangement events during GB migration, combining ideas from slip vector analysis, bicrystallography and optimal transportation. Two types of decompositions of displacement data are described: the shear-shuffle and min-shuffle decomposition. The former is used to extract shuffling patterns from shear coupled migration trajectories and the latter is used to analyze temperature dependent shuffling mechanisms. As an application of the displacement texture framework, we characterize the GB geometry dependence of shuffling mechanisms for a crystallographically diverse set of mobile GBs in FCC Ni bicrystals. Two scientific contributions from this analysis include 1) an explanation of the boundary plane dependence of shuffling patterns via metastable GB geometry and 2) a taxonomy of multimodal constrained GB migration mechanisms which may include multiple competing shuffling patterns, period doubling effects, distinct sliding and shear coupling events, and GB self diffusion.
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