AADIS: An atomistic analyzer for dislocations character and distribution

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.