Data sets for article entitled "Ring compaction as a mechanism of densification in amorphous silica"
Data sets used to prepare Figures 1–15 in the Physical Review B article entitled “Ring compaction as a mechanism of densification in amorphous silica.” The data sets refer to the structure of pristine or densified silica (SiO_2) glass. The measured data sets were obtained by using either neutron or high-energy x-ray diffraction. The modelled data sets were obtained by refining the atomic configurations produced by molecular dynamics simulations. The mechanisms of densification in amorphous materials are of importance for understanding their response to high pressure conditions. Such pressures are encountered during sharp contact loading or when magma is confined below the Earth's surface. Our work shows that ring compaction is an important mechanism of densification in amorphous materials that form network structures for which silica is an exemplar.
Cite this dataset as:
Salmon, P.,
Zeidler, A.,
2023.
Data sets for article entitled "Ring compaction as a mechanism of densification in amorphous silica".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-01106.
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Data
Fig1_Sofq_v5.agr
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Figure 1 shows the total structure factors S(k) for the silica polyamorphs that were investigated using both (a) x-ray diffraction and (b) neutron diffraction (solid black curves). The solid red curves show the structure factors obtained from the MD-RMC models.
Fig2_sofq_zoom_v4.agr
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Figure 2 shows the x-ray and neutron S(k) functions measured for the (a) cold-compressed versus (b) hot-compressed SiO_2 glasses in the region of the first three peaks with the positions k_1, k_2 and k_3.
Fig3_Density_v4.agr
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Figure 3 shows the reduced density dependence of (a) the position k_1 and (b) the FWHM Delta k_1 of the FSDP for the different polyamorphs of silica glass extracted from the x-ray S(k) functions.
Fig4_tofr_v3.agr
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Figure 3 shows the reduced density dependence of (a) the position k_1 and (b) the FWHM Delta k_1 of the FSDP for the different polyamorphs of silica glass extracted from the x-ray S(k) functions.
Fig5_partials_Sofq_v5.agr
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Figure 5 shows the partial structure factors S_{alpha beta}(k) obtained from the MD-RMC models for the different polyamorphs of silica glass.
Fig6_FSDP_comparison.agr
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Figure 6 shows the contributions of the weighted partial structure factors S_{alpha beta}(k) towards the (a) and (b) x-ray and (c) and (d) neutron total structure factors S(k) for identical MD-RMC structural models for either the pristine (left column) or RT/20 GPa (right column) glasses.
Fig7a_BADS_B_v1.agr
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Figure 7a shows the bond angle distributions B(theta) obtained from the MD-RMC models for the different polyamorphs of silica glass.
Fig7b_BADS_v5.agr
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Figure 7b shows the bond angle distributions B(theta)/sin(theta) obtained from the MD-RMC models for the different polyamorphs of silica glass.
Fig8.ogg
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Figure 8 shows the full (left hand column) versus grouped (right-hand column) distributions of ring sizes for the different polyamorphs of silica glass. The distributions correspond to (a) and (b) King rings, (c) and (d) Guttman rings, or (e) and (f) primitive rings.
Fig9_Rings_hot_vs_cold.agr
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Figure 9 shows the distributions of (a) and (b) King rings, (c) and (d) Guttman rings, or (e) and (f) primitive rings for the different polyamorphs of silica glass under cold compression at RT (left column) or hot compression at 7.7 GPa (right column).
scatterplot_RT_0GPa.xlsx
application/vnd.openxmlformats-officedocument.spreadsheetml.sheet (321kB)
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Excel data file for the RT/0 GPa glass used to prepare figures 10–15. The file gives the squared radius of gyration and lifetime of all the primitive n-rings identified in the MD-RMC model taken from both the Si-centric and O-centric viewpoints. For each n-ring, the mean and standard deviation of these parameters is also listed.
scatterplot_RT_7p7GPa.xlsx
application/vnd.openxmlformats-officedocument.spreadsheetml.sheet (320kB)
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Excel data file for the RT/7.7 GPa glass used to prepare figures 10–15. The file gives the squared radius of gyration and lifetime of all the primitive n-rings identified in the MD-RMC model taken from both the Si-centric and O-centric viewpoints. For each n-ring, the mean and standard deviation of these parameters is also listed.
scatterplot_RT_20GPa.xlsx
application/vnd.openxmlformats-officedocument.spreadsheetml.sheet (330kB)
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Excel data file for the RT/20 GPa glass used to prepare figures 10–15. The file gives the squared radius of gyration and lifetime of all the primitive n-rings identified in the MD-RMC model taken from both the Si-centric and O-centric viewpoints. For each n-ring, the mean and standard deviation of these parameters is also listed.
scatterplot_400C_7p7GPa.xlsx
application/vnd.openxmlformats-officedocument.spreadsheetml.sheet (323kB)
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Excel data file for the 400 C/7.7 GPa glass used to prepare figures 10–15. The file gives the squared radius of gyration and lifetime of all the primitive n-rings identified in the MD-RMC model taken from both the Si-centric and O-centric viewpoints. For each n-ring, the mean and standard deviation of these parameters is also listed.
scatterplot_1200C_7p7GPa.xlsx
application/vnd.openxmlformats-officedocument.spreadsheetml.sheet (336kB)
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Excel data file for the 1200 C/7.7 GPa glass used to prepare figures 10–15. The file gives the squared radius of gyration and lifetime of all the primitive n-rings identified in the MD-RMC model taken from both the Si-centric and O-centric viewpoints. For each n-ring, the mean and standard deviation of these parameters is also listed.
Contributors
University of Bath
Rights Holder
Coverage
Collection date(s):
From 1 January 2016 to 8 January 2023
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:
Figures 1–7 and 9 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. The units for each axis are given on the plots. Figure 8 was prepared created using Origin software (http://www.originlab.com/). The data set corresponding to a plotted data within the Origin file can be identified by clicking on that data. The units for each axis are given on the plot. Figures 10–15 were created from the data listed in the Excel spreadsheets.
Additional information:
The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots.
Methodology link:
Salmon, P. S., Zeidler, A., Shiga, M., Onodera, Y., and Kohara, S., 2023. Ring compaction as a mechanism of densification in amorphous silica. Physical Review B, 107(14). Available from: https://doi.org/10.1103/physrevb.107.144203.
Funders
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: 31 March 2023
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-01106
URL for this record: https://researchdata.bath.ac.uk/id/eprint/1106
Related papers and books
Salmon, P. S., Zeidler, A., Shiga, M., Onodera, Y., and Kohara, S., 2023. Ring compaction as a mechanism of densification in amorphous silica. Physical Review B, 107(14). Available from: https://doi.org/10.1103/physrevb.107.144203.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Faculty of Science
Physics
Research Centres & Institutes
Centre for Nanoscience and Nanotechnology
Centre for Networks and Collective Behaviour
