Microstructural and Dynamical Heterogeneity Characteristics in Al2O3- 2SiO2 Liquid
Main Article Content
Abstract
In this paper the structural and dynamical characteristics in alumina- silicate Al2O3–2SiO2 (AS2) liquid are investigated by molecular simulation method. Structural properties are clarified through the pair radial distribution function, distribution of TOn (T= Si, Al) coordination units and distribution of partial bond angle in TOn. Furthermore the change in diffusion mechanism between low and high pressure is revealed by transition of the structural units TOx → TOx±1. At the low-pressure configuration of the liquid AS2 exhibits the dynamics heterogeneity (DH). The original of dynamic heterogeneity is identified and liquid AS2 consists of separate mobile and immobile regions.
Keywords:
Molecular dynamic, microstructure, pair radial distribution function, immobile and mobile
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