文献类型：期刊文献

中文题名：Al2O3取代SiO2对铝硅酸盐玻璃结构和性能影响的分子动力学

英文题名：Effect of Al2O3 Substituting SiO2 on Structure and Properties of Aluminosilicate Glass via Molecular Dynamics Analysis

作者：Wang, Chaofan[1]; Zhong, Cong[1]; Hu, Hao[1]; Zeng, Huidan[1]; Zu, Qun[2]

机构：[1] School of Materials Science and Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] Nanjing Glass Fiber Research and Design Institute, Sinoma Science and Technology Co. Ltd., Nanjing, 210012, China

年份：2022

卷号：50

期号：4

起止页码：886

外文期刊名：Kuei Suan Jen Hsueh Pao/Journal of the Chinese Ceramic Society

收录：EI(收录号：20221712028141)

语种：中文

外文关键词：Glass - Silicon - Aluminum oxide - Alumina - Oxygen - Molar ratio - Aluminosilicates - Elastic moduli - Silica

摘要：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. ? 2022, Editorial Department of Journal of the Chinese Ceramic Society. All right reserved.