基于拓扑结构束缚理论的玻璃性质计算方法

Calculations Method for Glass Properties Based on Topological Constraint Theory

玻璃的拓扑结构在三维空间尺度的束缚状态决定了玻璃的热、机械和流变性能。拓扑束缚理论基于玻璃的近程拓扑结构,通过对玻璃微观结构束缚状态的定量分析,建立了玻璃微观结构与宏观性能之间的关系。拓扑束缚理论模型构建简单,有利于新玻璃体系的结构与性能之间关系的研究以及高性能玻璃组成的设计。目前,拓扑束缚理论已经成功用于氧化物、硫化物和氮氧化物玻璃的性能研究。主要介绍拓扑束缚的理论基础及近年来的研究成果,并对该理论的发展进行了展望。

The thermal,mechanical and rheological properties of glasses are determined by the bound state of topological structures in three dimensions.The topological constraint theory is based on the glass short-range topology,which can establish the relationship between the microstructure and the properties of glass.This theory,which has been used to investigate the properties of oxide glasses,chalcogenide glasses and nitrogen oxides glasses,is simple and effective for establishing the structure-properties relationships of new glass system and the composition design of high-performance glasses.In this review,the fundamentals,development and application of this theory were described.In addition,the topological bound theory and the future development were also given.