Bulk structures of silica-rich calcium aluminosilicate (CAS) glasses along the molar CaO/Al2O3 = 1 join via molecular dynamics (MD) simulation

Structure of CAS glass surfaces and electrostatic contact charging behavior: A joint simulation and experimental investigation

“…As should be reasonably expected, variations in NBO are accompanied by an expected corresponding change in BO concentrations. As in the bulk structures, 29 there is a significant association spatially between the TBO and the Al C5 . Table S1 shows that TBO comprises 1.5 of the 5 oxygens coordinated to the Al C5 for the 80:10:10 composition, increasing to 2.4 for the 50:25:25 composition.…”

“…This is similar to the bulk structures, except for the 70:15:15 composition for which a few Al C6 were seen. 29 Figure S3 compares the first peak in the rdfs obtained from the top 12 Å of the surface structures, with those from the bulk. 29 The data were averaged over the last 501 frames at 300 K, and the differences appear to be minor.…”

“…29 Figure S3 compares the first peak in the rdfs obtained from the top 12 Å of the surface structures, with those from the bulk. 29 The data were averaged over the last 501 frames at 300 K, and the differences appear to be minor. Perhaps the most significant is that integration of the first Al-O peak yields average coordination numbers that are less than 4, in contrast to the bulk CN, which are slightly larger than 4; this is because of the greater amounts of Al C3 in the surface region compared to the bulk (Table 3).…”

“…These methods provide a detailed understanding at the atomic level, often times unattainable via available experimental techniques. [8][9][10][11][12][13][24][25][26][27][28][29][30][31] Because of the nearly endless variety of chemical systems from which glassy materials can be derived, many different classes of glasses exist 32,33 which can provide value through enhancement of mechanical, chemical, optical, or thermal properties. 3,20,23,34 In particular, aluminosilicate-based glasses have been extensively studied due to their high level of tunability in alkali, alkaline earth, or alkali/alumina-free borosilicate composition spaces, 35 enabling newly developed functions while maintaining intrinsic mechanical properties.…”

“…3,20,23,34 In particular, aluminosilicate-based glasses have been extensively studied due to their high level of tunability in alkali, alkaline earth, or alkali/alumina-free borosilicate composition spaces, 35 enabling newly developed functions while maintaining intrinsic mechanical properties. Glasses based on the calcium aluminosilicate (CAS) system have been of specific interest [13][14][15]18,21,22,24,27,[29][30][31]34 because of their widespread application in the consumer electronic industry. Although the bulk structures and corresponding properties of these glasses have been researched for decades, studies focused on their surface properties have not received so much attention.…”