FEDIS: A set of algorithms for defect identification

Abstract

The aim of this paper is to develop a set of algorithms for defect identification in any crystal system based on structural data from molecular dynamics simulations. The set, named FEDIS, consists of two algorithms: the extended centrosymmetric parameter (E-CSP) method and the fast neighbor distance analysis (F-NDA) method. The E-CSP extends the Central Symmetric Parameter (CSP) method for centrally symmetric materials by introducing a compensation term for asymmetric crystal that adapts to all crystal systems. The F-NDA modifies the Nearest Neighbor Analysis (NDA) method by replacing vector computation with scalar computation. The developed algorithms are validated through several cases that demonstrate their effectiveness and efficiency in detecting various types of defects. The algorithms are implemented in C++ and integrated into 3D interactive interface software that can be downloaded on GitHub.