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.

Subjects:
Chemical measurement
Chemical synthesis
Facility Development
Materials sciences
Tools, technologies and methods

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.

Creators

Philip Salmon
University of Bath

Anita Zeidler
University of Bath

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

Structural role of magnesium in glass and glass-ceramics
CM00002159/SA/01

Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications
DH140152

The chameleon-like properties of magnesium in commercial glass
RGF\EA\180060

Engineering and Physical Sciences Research Council
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

ISIS Facility Development Studentship (Lawrence Gammond)
STU173

Science and Technology Facilities Council
https://doi.org/10.13039/501100000271

ISIS Facility Development Studentship (Lawrence Gammond)
STU173

São Paulo Research Foundation (FAPESP)
https://doi.org/10.13039/501100001807

Center for Research, Teaching, and Innovation in Glass
2013/07793-6

National Council for Scientific and Technological Development (CNPq)
https://doi.org/10.13039/501100003593

Grant
311069/2020-7

National Council for Scientific and Technological Development (CNPq)
https://doi.org/10.13039/501100003593

Grant
310870/2020-8

United States Department of Energy
https://doi.org/10.13039/100000015

Advanced Photon Source
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

Departments:

Faculty of Science
Physics

Research Centres & Institutes
Centre for Nanoscience and Nanotechnology
Centre for Networks and Collective Behaviour
Condensed Matter Physics CDT