Data sets for "Structural model for amorphous aluminosilicates"
Data sets used to prepare Figures 1-17 in the Journal of Chemical Physics article entitled "Structural model for amorphous aluminosilicates." The data sets describe the structure of various aluminosilicate glasses.
Cite this dataset as:
Salmon, P.,
Zeidler, A.,
2022.
Data sets for "Structural model for amorphous aluminosilicates".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01093.
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Data
Fig1_ZAS_NMR_spectra_v3.agr
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Figure 1 shows the ^{27}Al MAS NMR spectra measured for the ZnAS glasses.
Fig2_MAS_NMR_spectra_v3.agr
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Figure 2 shows the ^{27}Al MAS NMR spectra measured for the MgAS glasses.
Fig3a_Model … gamma_1p0_v2.agr
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Figure 3a shows the predictions of the structural model for glassy (M_2O)_x(Al_2O_3)_y(SiO_2)_{1-x-y} or (MO)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 1.0.
Fig3b_Model … gamma_0p77_v2.agr
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Figure 3b shows the predictions of the structural model for glassy (M_2O)_x(Al_2O_3)_y(SiO_2)_{1-x-y} or (MO)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 0.77.
Fig4_f_Al4_vs_R_v6.agr
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Figure 4 shows the dependence of f_{Al(IV)} on R found from ^{27}Al MAS NMR experiments on M^+ or M^{2+} aluminosilicate glasses.
Fig5_gamma_and_Q_vs_CFS_v3.agr
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Figure 5 shows the dependence of <f_{Al(IV)}> as evaluated for R >= 1 and p = 2<f_{Al(IV)}>-1 on the field strength F_M of the M^+ or M^{2+} ions in aluminosilicate glasses.
Fig6_f_NBO_comparison.agr
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Figure 6 shows a comparison of the measured or simulated versus calculated values of f_{NBO} for KAS, NaAS, BaAS and CaAS glasses.
Fig7_fNBO_vs_R_v5.agr
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Figure 7 shows the dependence of f_{NBO} on the ratio R for different M^+ or M^{2+} aluminosilicate glasses.
Fig8_fNBO_per_ion_vs_R_v5.agr
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Figure 8 shows the dependence of N_{NBO}/N_{M + Al_(mcc)} on the ratio R for different M^+ or M^{2+} aluminosilicate glasses.
Fig9_29Si_NMR_v4.agr
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Figure 9 shows the dependence of N_{NBO}/N_{Si} on the ratio R for the NaAS glasses investigated by Maekawa et al. and Mysen et al.
Fig10_Qnav_vs_Qnav_v3.agr
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Comparison of the measured versus calculated values of N_{BO}/N_{Si}.
Fig11a_RE_Model … 1p0_v3.agr
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Figure 11a shows the predictions of model I for glassy (M_2O_3)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 1.0.
Fig11b_RE_Model … 0p64_v4.agr
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Figure 11b shows the predictions of model I for glassy (M_2O_3)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 0.64.
Fig12_f_Al4_vs_R_RE_v4.agr
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Figure 12 shows the dependence of f_{Al(IV)} on R found from ^{27}Al MAS NMR experiments on M^{3+} aluminosilicate glasses.
Fig13_RE_gamma … vs_CFS_v2.agr
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Figure 13 shows the dependence of <f_{Al(IV)}> as evaluated for R >= 1/3 on the field strength F_M of the M^{3+} ions in aluminosilicate glasses.
Fig14_RE_f … comparison_v3.agr
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Figure 14 shows a comparison of the measured versus calculated values of f_{NBO} for LaAS, YAS, LuAS and ScAS glasses.
Fig15_RE_fNBO_vs_R_v4.agr
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Figure 15 shows the dependence of f_{NBO} on the ratio R for different M^{3+} aluminosilicate glasses.
Fig16_RE_fNBO … ion_vs_R_v5.agr
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Figure 16 shows the dependence of N_{NBO}/N_{M + Al_(mcc)} on the ratio R for (a) LaAS, (b) YAS, (c) LuAs and (d) ScAS glasses.
Fig17a_RE_Model … 1p0_v1.agr
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Figure 17a shows the predictions of model II for glassy (M_2O_3)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 1.0.
Fig17b_RE_Model … 0p82_v1.agr
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Figure 17b shows the predictions of model II for glassy (M_2O_3)_x(Al_2O_3)_y(SiO_2)_{1-x-y} along the 50 mol% SiO_2 tie-line for p = 0.82.
Coverage
Collection date(s):
From 1 January 2017 to 18 December 2021
Documentation
Data collection method:
The data sets were collected using the methods described in the published paper.
Data processing and preparation activities:
The data sets were analysed using the methods described in the published paper.
Technical details and requirements:
The figures were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/). The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve.
Additional information:
The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots.
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
EPSRC Centre for Doctoral Training in Condensed Matter Physics
EP/L015544/1
Royal Society
https://doi.org/10.13039/501100000288
Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications
DH140152
Publication details
Publication date: 8 February 2022
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01093
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1093
Related papers and books
Gammond, L. V. D., Youngman, R. E., Zeidler, A., Aitken, B. G., and Salmon, P. S., 2022. Structural model for amorphous aluminosilicates. The Journal of Chemical Physics, 156(6), 064503. Available from: https://doi.org/10.1063/5.0079607.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Philip Salmon
Faculty of Science
Physics
Research Centres & Institutes
Centre for Nanoscience and Nanotechnology
