文献类型：期刊文献

英文题名：Molecular dynamics simulations study on structure and properties of CaO-MgO-B2O3-Al2O3-SiO2 glasses with different B2O3/MgO

作者：Yang, Rui[1];Zhang, Yan[2];Zu, Qun[2];Huang, Sanxi[2];Zhang, Liangzhu[1];Deng, Lu[3];Zeng, Huidan[1]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Minist Educ, Key Lab Ultrafine Mat, Shanghai 200237, Peoples R China;[2]Nanjing Fiberglass Res & Design Inst Co Ltd, Nanjing 210012, Peoples R China;[3]Chinese Acad Sci, Univ Chinese Acad Sci, Shanghai Inst Opt & Fine Mech, Shanghai 201800, Peoples R China

年份：2023

卷号：616

外文期刊名：JOURNAL OF NON-CRYSTALLINE SOLIDS

收录：;EI(收录号：20230091118);WOS:【SCI-EXPANDED(收录号:WOS:001030195100001)】；

基金：This work was supported by the National Key R & D Program of China (2021YFB3701600) and the National Natural Science Foundation of China (NSFC 51872092 and 52072122) .

语种：英文

外文关键词：Molecular dynamic simulation; Boroaluminosilicate glass; MgO; Elastic modulus

摘要：CaO-MgO-B2O3-Al2O3-SiO2 glasses are of great important in glass fiber industry. In this work, the structures, thermal stabilities, and elastic moduli of the glasses are studied using molecular dynamics (MD) simulations by gradual substitution between B2O3 and MgO. The results show that with the increase of the ratios of B2O3/MgO, aluminum shows complex coordination changes, but the four-coordination aluminum is still the dominating specie. The boron coordination environment does not change significantly with the substitution and the threecoordination boron keeps staying at a high level. The percentages of bridge oxygen and network connectivity (NC) in the glasses increase with the increase of B2O3/MgO ratios, which enhances the glass network and improve the thermal stabilities. The elastic moduli calculated from simulations are in good agreement with the experiments. The study shows that high content of Mg2+ can increase atomic packing density. The introduction of boron brings more [BO3] structures, which further weakens the stiffness of the glass network. Insights of the effect of B2O3/MgO ratios on the structures and properties will facilitate the development of high-performance glass fibers.