Composition of samples t1-t3 marked with orange-color asterisk on Na2O-Al2O3-SiO2 ternary phase diagram. Other compositions from Refs. 29, 64, and 72 (RAl/Na of 0.03–1.61 in xAl2O3-(1 – x)Na2O-3SiO2), Ref. 35 (RAl/Na of 0–1.83 in (37.6 – x)Na2O-xAl2O3-62.4SiO2), Ref. 47 (RAl/Na of 0–1.33 in xNa2O-(90 – x)SiO2-10Al2O3), Ref. 49 (RAl/Na of 0.25–2 in 4Na2O-Al2O3-8SiO2, 25Na2O-16Al2O3-69SiO2, 2Na2O-2Al2O3-7SiO2, 4Na2O-8Al2O3-19SiO2), Ref. 92 (RAl/Na of 0–0.4 in Na2O-xAl2O3-(3 – x)SiO2), Ref. 59 (RAl/Na of 1–4 in xNa2O-(90 – x)SiO2-10Al2O3), and Ref. 88 (RAl/Na ≤ 1 in xNa2O-(1 – x)Al2O3-SiO2) are also listed.
Simulated X-ray broadened total correlation and partial pair distribution function in the model generated by Morse (a) and Buckingham (b) potential in the composition RAl/Na = 1.
Si–O (black), Al–O (blue), and Na–O (green) pair distribution functions as a function of Al/Na ratio in (a) Morse and (b) Buckingham potentials.
Bond angle distribution for O–Si–O and O–Al–O as a function of Al/Na ratio in the simulation generated by (a) Morse and (b) Buckingham potentials.
Quantification of different types of three-bonded oxygen atoms in simulations generated by (a) Buckingham and (b) Morse. Type 1 is the TBO bonded to three Al (noted as 3Al); type 2 is the TBO bonded to two silicon and one Al (noted as 2Si1Al); type 3 is the TBO bonded to one Si and two aluminum (noted as 1Si2Al).
Q n distribution analysis of (a) [SiO4] and (b) [AlOn] in three different compositions.
Ring-size distribution changes with Al/Na ratio in simulation generated by (a) Morse and (b) Buckingham potentials.
Inter-polyhedron bond angle distribution (a) Al–O–Si and (b) Al–O–Al in the model simulated under Buckingham potential.
Bulk, shear, and Young's modulus of samples t1-t3 with Al/Na ratio from 1.5 to 0.6.
Changes of elastic modulus as a function of RNBO/T (the ratio of the number of non-bridging oxygen to the total number of network former) for Morse (left) and Buckingham (right) potential simulations.
Potential energy of short-range pair interactions (a) Na–O, (b) Al–O, (c) Si–O, and (d) O–O in Buckingham (black line) and Morse (red line) force field.
Evolution of the total potential energy of the NAS-t1 (RAl/Na = 1.5) system during the cooling process.
Compositions and densities of the simulated glasses.
Bond length and cutoff value in the composition of NAS-t1 (RAl/Na = 1.5) from partial distribution functions. (Statistical error for bond length is 0.01 Å.)
The coordination distribution of O around Al.
Change of oxygen speciation with glass composition.
Statistics of network former polyhedral connectivity.
Results for simulations generated by NPT thermodynamic ensemble, including glass density, coordination number distribution of Al and O.
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