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

Corning Inc.

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 (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

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
Condensed Matter Physics CDT
Centre for Networks and Collective Behaviour
Centre for Nanoscience and Nanotechnology