Recognition and analysis of local structure in polycrystalline configurations

Abstract A method is described for obtaining information about the local order existing in monoatomic model solids or real materials based on their atomistic configurations. An efficient algorithmic implementation is provided. The shape of the polyhedra formed by ‘relevant’ neighbors of each atom enter a pattern recognition method to resolve the type of the (usually non-ideal) crystal structure to which atoms surrounded by their relevant neighbors belong: hexagonal close-packed, face-centered cubic or... Title of program: RLSCODE Catalogue Id: ADPZ_v1_0 Nature of problem The nature of the problem is to provide a quantitative measure for the local order in non-ideal crystalline configurations. This measure will be necessarily heuristic in nature and not unique. Configurations are specified by collection of particle position in 3D. The program should return the type of local structure (face centered cubic, etc.) for each atom of the system. Versions of this program held in the CPC repository in Mendeley Data ADPZ_v1_0; RLSCODE; 10.1016/S0010-4655(02)00265-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)摘要 本文提出一种基于原子构型，获取单原子模型固体或真实材料中局域有序结构信息的方法，并给出了高效的算法实现。该方法将每个原子的「有效近邻」所构成多面体的几何特征输入至模式识别流程中，以判定由该组有效近邻所包围的原子所属的（通常为非理想的）晶体结构类型：密排六方（hexagonal close-packed）、面心立方（face-centered cubic）或…… 程序名称：RLSCODE 目录编号：ADPZ_v1_0 问题概述 本程序旨在为非理想晶体构型中的局域有序性提供量化表征手段。该表征方法本质上属于启发式方法，且不具有唯一性。构型由三维空间中的粒子位置集合所定义，程序需输出体系中每个原子对应的局域结构类型（如面心立方等）。 孟德尔莱数据（Mendeley Data）的CPC数据库中收录的本程序版本：ADPZ_v1_0；RLSCODE；DOI: 10.1016/S0010-4655(02)00265-5 本程序源自贝尔法斯特女王大学所维护的CPC程序库（1969-2019）