Data sets for "Structure of diopside, enstatite and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR"
Data sets used to prepare Figures 1, 3, 4, 6 and 12-20 in the Journal of Chemical Physics article entitled "Structure of diopside, enstatite and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR." The data sets refer to the measured and modelled structure of several magnesium containing glasses.
Cite this dataset as:
Salmon, P.,
Zeidler, A.,
2022.
Data sets for "Structure of diopside, enstatite and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01192.
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Data
Fig1_XRD_Sofk_v3.agr
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Figure 1 shows the The S_X(k) functions measured for diopside glass and for several of the MgAS glasses containing either ^{nat}Mg or ^{25}Mg.
Fig3_c-25MgO_0p5A_fofq.agr
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Figure 3 shows the F_N(k) function for crystalline ^{25}MgO measured using lambda = 0.4976 A.
Fig4_c-25MgO_0p5A_Dofr.agr
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Figure 4 shows the fitted D'_N(r) function for crystalline ^{25}MgO.
Fig6_ratios_vs_R_v2.agr
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Figure 6 shows the R dependence of the ratios N_{Si-O-Al}/N_{Si}, N_{NBO}/N_{Si} (p = 1) and N_{NBO}/N_{Si-O-Al} for the standard model of aluminosilicate glass. The ratio N_{NBO}/N_{Si} for the GYZAS model of magnesium aluminosilicates with p = 0.77 is also given. The ratios are calculated for tie-lines with either 50 mol% silica (left column) or 60 mol% silica (right column).
Fig12_Fofk.agr
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Figure 12 shows the measured F_{N}(k) functions for the enstatite, diopside and MgAS glasses containing either ^{nat}Mg or ^{25}Mg.
Fig13_FOD_k.agr
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Figure 13 shows the measured Delta F_{Mg}(k) functions for the enstatite, diopside and MgAS glasses.
Fig14_FOD_r.agr
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Figure 14 shows the fitted Delta D'_{Mg}(r) functions for the enstatite, diopside and MgAS glasses.
Fig15_wFOD_k_v2.agr
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Figure 15 shows the measured Delta F(k) functions for the enstatite, diopside and MgAS glasses.
Fig16_wFOD_r_v2.agr
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Figure 16 shows the fitted Delta D'(r) functions for the enstatite, diopside and MgAS glasses.
Fig17_Dofr_XRD.agr
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Figure 17 shows the fitted D'_{X}(r) functions for diopside and three of the MgAS glasses.
Fig18_Dofr_part1_v2.agr
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Figure 18 shows the fitted D'_{N}(r) functions for enstatite and two MgAS glasses along the 50 mol% silica tie-line for the samples containing either ^{nat}Mg (left column) or ^{25}Mg (right column).
Fig19_Dofr_part2_v3.agr
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Figure 19 shows the fitted D'_{N}(r) functions for diopside and two MgAS glasses along the 60 mol% silica tie-line for the samples containing either ^{nat}Mg (left column) or ^{25}Mg (right column).
Fig20_enstatite_Gofr.agr
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Figure 20 shows the Delta G_{Mg}(r) function for enstatite glass as measured using neutron diffraction with magnesium isotope substitution or simulated using molecular dynamics. The contributions to the simulated function from the weighted g_{MgO}(r), g_{MgSi}(r) and g_{MgMg}(r) functions are also given.
Contributors
University of Bath
Rights Holder
Coverage
Collection date(s):
From 17 July 2019 to 29 August 2022
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.
Funders
Corning Inc.
Structural role of magnesium in glass and glass-ceramics
CM00002159/SA/01
Royal Society
https://doi.org/10.13039/501100000288
Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications
DH140152
Royal Society
https://doi.org/10.13039/501100000288
The chameleon-like properties of magnesium in commercial glass
RGF/EA/180060
Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266
EPSRC Centre for Doctoral Training in Condensed Matter Physics
EP/L015544/1
Diamond Light Source
https://doi.org/10.13039/100011889
Hot Science under Pressure
STU173
Science and Technology Facilities Council (STFC)
https://doi.org/10.13039/501100000271
Hot Science under Pressure
STU173
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
https://doi.org/10.13039/501100001807
Grant
2013/07793-6
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
https://doi.org/10.13039/501100003593
Grant
311069/2020-7
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
https://doi.org/10.13039/501100003593
Grant
310870/2020- 8
U.S. Department of Energy (DOE)
https://doi.org/10.13039/100000015
Grant
DE- AC02-06CH11357
Publication details
Publication date: 18 November 2022
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01192
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1192
Related papers and books
Mohammadi, H., Mendes Da Silva, R., Zeidler, A., Gammond, L. V. D., Gehlhaar, F., de Oliveira Jr., M., Damasceno, H., Eckert, H., Youngman, R. E., Aitken, B. G., Fischer, H. E., Kohlmann, H., Cormier, L., Benmore, C. J., and Salmon, P. S., 2022. Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR. The Journal of Chemical Physics, 157(21), 214503. Available from: https://doi.org/10.1063/5.0125879.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Philip Salmon
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