Ionic self-diffusion of Na2O–Al2O3–SiO2 glasses from molecular dynamics simulations

Topological hardening through oxygen triclusters in calcium aluminosilicate glasses

“…1,18 This has also been observed in MD simulations of sodium aluminosilicate (NAS) glasses. [19][20][21] The majority of studies have been focused near tectosilicate compositions (R = 1) and high modifier compositions where R ≤ 1. 1,19,22 Therefore, a broad compositional range of these systems has yet to be explored, particularly when R >> 1.…”

“…This is in agreement with past MD studies in the literature in which the percentage of [5] Al is minimal (less than ~5%) for both peraluminous and metaluminous compositions. 1,19,20,22 There is a clear disconnect between the structures reported when using spectroscopy and the structures reported from MD. It is possible that the high cooling rates used in MD simulations could lead to this discrepancy since they are several orders of magnitude faster than traditional experiments.…”

“…Young's modulus was determined by plotting T A B L E 1 Glass compositions of the CAS system studied in this work at varying ratios of [Al 2 O 3 ]/[CaO] with respective densities and T g values collected from Takahashi et al 16 Also listed are the total number of atoms used in each subsequent molecular dynamics simulation A survey of the published literature modeling of CMCs has been studied by a n ers. Processes that have been modeled CVD, 17,18 CVI, [19][20][21][22] and Sol-Gel Infiltrat of alumina matrix in eight-harness satin has been studied numerically in Ref. [ proaches used in the above work general ing the flow of a high viscosity resin thr and modeling the chemical reactions and during processing.…”

“…The contribution of each constraint to the (A) T g , (B) Young's modulus, and (C) the glass hardness, as a function of composition A survey of the published literature shows that process modeling of CMCs has been studied by a number of researchers. Processes that have been modeled include RMI, 15,16 CVD, 17,18 CVI, [19][20][21][22] and Sol-Gel Infiltration. 23 Impregnation of alumina matrix in eight-harness satin Nextel 610 fabric has been studied numerically in Ref.…”

“…Oxynitride experimental data was collected from Sun et al 43 A survey of the published literature modeling of CMCs has been studied by a n ers. Processes that have been modeled CVD, 17,18 CVI, [19][20][21][22] and Sol-Gel Infiltrat of alumina matrix in eight-harness satin has been studied numerically in Ref. [ proaches used in the above work general ing the flow of a high viscosity resin thr and modeling the chemical reactions and during processing.…”