@article{WANG2022, 
author = {Chaofan WANG and Cong ZHONG and Hao HU and Huidan ZENG and Qun ZU},
title = {Effect of Al2O3 Substituting SiO2 on Structure and Properties of Aluminosilicate Glass via Molecular Dynamics Analysis},
year = {2022},
journal = {Journal of the Chinese Ceramic Society},
volume = {50},
number = {4},
pages = {886-893},
keywords = {alkali aluminosilicate glass, molecular dynamics simulation, microstructure, glass modulus},
url = {https://www.sciopen.com/article/10.14062/j.issn.0454-5648.20211080},
doi = {10.14062/j.issn.0454-5648.20211080},
abstract = {The influence of Al/(Al+Si) molar ratio on the short-/mid-range structure and elastic modulus of alkali aluminosilicate glass was investigated via molecular dynamics simulation. The results show that the non-bridging oxygen in the glass network transforms to bridging oxygen and triple-bonded oxygen as the ratio of Al/(Al+Si) increases. When the ratio of Al/(Al+Si)>0.3, the non-bridging oxygen mainly changes to triple bond oxygen. The structural units transform to a high degree of polymerization, the connectivity of the glass network increases, and the elastic modulus of the glass increases as the ratio of Al/(Al+Si) increases. The elastic modulus of glass increases with the increase of Al/(Al+Si) molar ratio. The data calculated by the simulation are consistent with the experimental results, thus verifying a feasibility of using the molecular dynamics simulation to improve the glass composition.}
}