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Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations
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10.1063/1.4816378
/content/aip/journal/jcp/139/4/10.1063/1.4816378
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/4/10.1063/1.4816378

Figures

Image of FIG. 1.
FIG. 1.

Composition of samples t1-t3 marked with orange-color asterisk on NaO-AlO-SiO ternary phase diagram. Other compositions from Refs. (R of 0.03–1.61 in AlO-(1 – )NaO-3SiO), Ref. (R of 0–1.83 in (37.6 – )NaO-AlO-62.4SiO), Ref. (R of 0–1.33 in NaO-(90 – )SiO-10AlO), Ref. (R of 0.25–2 in 4NaO-AlO-8SiO, 25NaO-16AlO-69SiO, 2NaO-2AlO-7SiO, 4NaO-8AlO-19SiO), Ref. (R of 0–0.4 in NaO-AlO-(3 – )SiO), Ref. (R of 1–4 in NaO-(90 – )SiO-10AlO), and Ref. (R ≤ 1 in NaO-(1 – )AlO-SiO) are also listed.

Image of FIG. 2.
FIG. 2.

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 R = 1.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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).

Image of FIG. 6.
FIG. 6.

distribution analysis of (a) [SiO] and (b) [AlO] in three different compositions.

Image of FIG. 7.
FIG. 7.

Ring-size distribution changes with Al/Na ratio in simulation generated by (a) Morse and (b) Buckingham potentials.

Image of FIG. 8.
FIG. 8.

Inter-polyhedron bond angle distribution (a) Al–O–Si and (b) Al–O–Al in the model simulated under Buckingham potential.

Image of FIG. 9.
FIG. 9.

Bulk, shear, and Young's modulus of samples t1-t3 with Al/Na ratio from 1.5 to 0.6.

Image of FIG. 10.
FIG. 10.

Changes of elastic modulus as a function of R (the ratio of the number of non-bridging oxygen to the total number of network former) for Morse (left) and Buckingham (right) potential simulations.

Image of FIG. 11.
FIG. 11.

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.

Image of FIG. 12.
FIG. 12.

Evolution of the total potential energy of the NAS-t1 (R = 1.5) system during the cooling process.

Tables

Generic image for table
Table I.

Compositions and densities of the simulated glasses.

Generic image for table
Table II.

Bond length and cutoff value in the composition of NAS-t1 (R = 1.5) from partial distribution functions. (Statistical error for bond length is 0.01 Å.)

Generic image for table
Table III.

The coordination distribution of O around Al.

Generic image for table
Table IV.

Change of oxygen speciation with glass composition.

Generic image for table
Table V.

Statistics of network former polyhedral connectivity.

Generic image for table
Table VI.

Results for simulations generated by NPT thermodynamic ensemble, including glass density, coordination number distribution of Al and O.

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/content/aip/journal/jcp/139/4/10.1063/1.4816378
2013-07-30
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/4/10.1063/1.4816378
10.1063/1.4816378
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