AADIS: An atomistic analyzer for dislocations character and distribution
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In atomistic simulations of crystal plasticity, the characterization and representation of the dislocation core structure play a significant role for the understanding of mechanical behavior for crystalline materials. For this purpose, we present an accurate and convenient command-line tool: Atomistic Analyzer for DISlocations character and distribution (AADIS) for the post-analysis of the defective structures observed in various atomistic simulations. The program has implemented the displacement vector analysis (DVA), the atomic strain tensor analysis (STA), the differential displacement analysis (DDA), the slip vector analysis (SVA), the interplanar disregistry analysis (IDA) and the Nye tensor analysis (NTA). Among these functionalities, a specific implementation of the program includes the extension of the NTA method and the characterization of misfit dislocations at bicrystal interfaces by various methods. The automatic feature provides a high throughput solution to the specific atomistic analysis on a batch of atomic configurations. Furthermore, several critical remarks on the advantages and shortcomings of each analysis method are revealed and discussed comprehensively, which provides guidance for their applications in atomistic simulations.
在晶体塑性的原子尺度模拟中，位错核心结构的表征与描述，对理解晶体材料的力学行为具有关键意义。为此，我们开发了一款精准便捷的命令行工具——位错特征与分布原子分析器（Atomistic Analyzer for DISlocations character and distribution，AADIS），用于对各类原子模拟中观测到的缺陷结构开展后处理分析。该工具集成了位移矢量分析（Displacement Vector Analysis，DVA）、原子应变张量分析（Atomic Strain Tensor Analysis，STA）、差分位移分析（Differential Displacement Analysis，DDA）、滑移矢量分析（Slip Vector Analysis，SVA）、层间错配度分析（Interplanar Disregistry Analysis，IDA）以及奈张量分析（Nye Tensor Analysis，NTA）等多项分析功能。在上述功能中，本工具的特定实现版本拓展了奈张量分析方法，并支持通过多种手段表征双晶界面处的失配位错结构。其自动化分析功能可为批量原子构型的针对性原子模拟分析提供高通量解决方案。此外，本文还对每种分析方法的优缺点进行了全面梳理与讨论，为其在原子尺度模拟中的应用提供了科学指导依据。
