Recognition and analysis of local structure in polycrystalline configurations

Published: 1 January 2002| Version 1 | DOI: 10.17632/jbpzxw3z7z.1
Igor Stankovic, Martin Kröger, Siegfried Hess


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)



Surface Science, Condensed Matter Physics, Computational Physics