Molecular dynamic simulations study on the structure and properties of Li2O-containing magnesium aluminosilicate glasses. (August 2022)

• Record Type: Journal Article
• Authors: Chen, Chunyu; Zhong, Cong; Li, Ao; Huang, Sanxi; Zhang, Yan; Zeng, Huidan; Zu, Qun
• Is Part Of: Materials today communications. Volume 32(2022)
• Publication Date: 2022-08
• Subjects: Magnesia aluminosilicate glass -- Molecular dynamics simulation -- Network connectivity -- Hardness -- Glass transition temperature; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2022.103945
• Languages: English
• ISSNs: 2352-4928

Abstract

Abstract: Magnesia aluminosilicate glass has important applications value in the fields of composite fiber reinforcement, flat panel display, aircraft windshields and so on because of its excellent chemical stability and good mechanical properties. In this paper, the molecular dynamic simulations were used to obtain structural information of the glasses, and the results were compared with Raman, X-ray photoelectron spectroscopy, Differential thermal analysis, and Vickers hardness to elucidate the effect of Li2 O introduction on the structure and properties of MgO-Al2 O3 -SiO2 glasses. The transformation mechanism of oxygen type and polyhedral with the process of Li2 O content was investigated, and focusing on the effect of network connectivity of the glass on the transformation temperature and hardness. The results indicated that at low Li2 O content (< 3 mol%), Li ions play the role of charge compensator and reinforce the network structure of MgO-Al2 O3 -SiO2 glasses. When the Li2 O content exceeds 3 mol%, the excess Li2 O breaks the backbone of the Al-Si network structures that to the reduction of the glass network connectivity. The glass transition temperature and hardness of Li2 O-MgO-Al2 O3 -SiO2 glasses reach a maximum at a Li2 O addition of 3 mol%, while the corresponding simulated structures (AlO5 and Network Connectivity) show the most stable network structure.