Structural Order Analysis Based on Local Structural Units for Crystalline and Glassy Materials

Abstract

Numerical evaluations of structural order in materials are essential to investigate how their properties arise from their structures. This article introduces evaluation methods based on local structural units, including chemical bonds, coordination tetrahedra, and rings. Their usefulness is demonstrated through analysis of structural models of silica crystals and glass. A developed software package, SOVA （Structural Order Visualization and Analysis）, is also introduced for these analyzes.