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：本文描述了一种基于原子配置获取单原子模型固体或真实材料中局部秩序信息的方法。提供了一种高效的算法实现。每个原子‘相关’邻居形成的多面体形状进入模式识别方法，以解析被其相关邻居所包围的原子所属的（通常非理想）晶体结构的类型：六方密堆积、面心立方等。程序名称：RLSCODE；目录编号：ADPZ_v1_0；问题性质：本问题的性质在于为非理想的晶体配置提供局部秩序的定量度量。这一度量将本质上是启发式的，且非唯一。配置由三维空间中粒子的位置集合指定。程序应返回系统中每个原子的局部结构类型（面心立方等）。在Mendeley数据中CPC存储库中保存的此程序版本：ADPZ_v1_0；RLSCODE；10.1016/S0010-4655(02)00265-5。该程序已从贝尔法斯特女王大学保存的CPC程序库中导入（1969-2019）。