Data sets for article entitled "Ring compaction as a mechanism of densification in amorphous silica"

1106 181 15679 6 51370 document 15679 Fig2_sofq_zoom_v4.agr text/plain 4ec2bb44d05047a74226247a7ad742ba MD5 277817 2022-02-15 14:04:40 https://researchdata.bath.ac.uk/1106/9/Fig2_sofq_zoom_v4.agr 1106 9 2 text/plain other 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. en public cc_by

Fig2_sofq_zoom_v4.agr

data 15680 7 51372 document 15680 Fig3_Density_v4.agr text/plain ebdf44791a3e6179e1f70391c39c292b MD5 35288 2022-02-15 14:05:00 https://researchdata.bath.ac.uk/1106/10/Fig3_Density_v4.agr 1106 10 3 text/plain other 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. en public cc_by

Fig3_Density_v4.agr

data 16876 4 58536 document 16876 Fig1_Sofq_v5.agr text/plain 0d721eb2c7c559861e62d0c5850aeec2 MD5 391335 2023-01-09 14:47:18 https://researchdata.bath.ac.uk/1106/15/Fig1_Sofq_v5.agr 1106 15 1 text/plain other 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. en public cc_by

Fig1_Sofq_v5.agr

data 16877 4 58538 document 16877 Fig4_tofr_v3.agr text/plain e32e0ab1d6f8641be8bca0e597b987e2 MD5 578791 2023-01-09 14:48:35 https://researchdata.bath.ac.uk/1106/16/Fig4_tofr_v3.agr 1106 16 4 text/plain other 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. en public cc_by

Fig4_tofr_v3.agr

data 16878 8 58540 document 16878 Fig5_partials_Sofq_v5.agr text/plain 0dcfc4f34ac7b4757730773013a1b0b5 MD5 200050 2023-01-09 14:49:13 https://researchdata.bath.ac.uk/1106/17/Fig5_partials_Sofq_v5.agr 1106 17 5 text/plain other Figure 5 shows the partial structure factors S_{alpha beta}(k) obtained from the MD-RMC models for the different polyamorphs of silica glass. en public cc_by

Fig5_partials_Sofq_v5.agr

data 16880 5 58544 document 16880 Fig7a_BADS_B_v1.agr text/plain 5a84e5b20f27b20d078e5ee32a3f22a4 MD5 130643 2023-01-09 14:51:01 https://researchdata.bath.ac.uk/1106/19/Fig7a_BADS_B_v1.agr 1106 19 7 text/plain other Figure 7a shows the bond angle distributions B(theta) obtained from the MD-RMC models for the different polyamorphs of silica glass. en public cc_by

Fig7a_BADS_B_v1.agr

data 16881 5 58546 document 16881 Fig7b_BADS_v5.agr text/plain 0b22beb1f9c53b688fc1c70662236390 MD5 132070 2023-01-09 14:52:41 https://researchdata.bath.ac.uk/1106/20/Fig7b_BADS_v5.agr 1106 20 8 text/plain other Figure 7b shows the bond angle distributions B(theta)/sin(theta) obtained from the MD-RMC models for the different polyamorphs of silica glass. en public cc_by

Fig7b_BADS_v5.agr

data 16882 4 58600 document 16882 Fig6_FSDP_comparison.agr text/plain 392c2836df2abd274d53f5cfeee4099c MD5 385185 2023-01-09 15:17:33 https://researchdata.bath.ac.uk/1106/21/Fig6_FSDP_comparison.agr 1106 21 6 text/plain other 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. en public cc_by

Fig6_FSDP_comparison.agr

data 16883 4 58608 document 16883 Fig8.ogg audio/ogg ec5fe01e184c6806166c6c46ca42907a MD5 174023 2023-01-09 15:18:21 https://researchdata.bath.ac.uk/1106/22/Fig8.ogg 1106 22 9 audio/ogg other 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. en public cc_by

Fig8.ogg

data 16884 6 58613 document 16884 scatterplot_RT_0GPa.xlsx application/vnd.openxmlformats-officedocument.spreadsheetml.sheet 68cdeed33af8405c8bdd0fb9a77166c6 MD5 321006 2023-01-09 15:21:18 https://researchdata.bath.ac.uk/1106/23/scatterplot_RT_0GPa.xlsx 1106 23 11 application/vnd.openxmlformats-officedocument.spreadsheetml.sheet other 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. en public cc_by

scatterplot_RT_0GPa.xlsx

data 16885 6 58615 document 16885 scatterplot_RT_7p7GPa.xlsx application/vnd.openxmlformats-officedocument.spreadsheetml.sheet 380d4c005bc4459a7d66c123cd2079b3 MD5 320962 2023-01-09 15:23:03 https://researchdata.bath.ac.uk/1106/24/scatterplot_RT_7p7GPa.xlsx 1106 24 12 application/vnd.openxmlformats-officedocument.spreadsheetml.sheet other 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. en public cc_by

scatterplot_RT_7p7GPa.xlsx

data 16886 5 58617 document 16886 scatterplot_RT_20GPa.xlsx application/vnd.openxmlformats-officedocument.spreadsheetml.sheet e4d375c88c50332c4bdec422ee1786e4 MD5 330626 2023-01-09 15:23:29 https://researchdata.bath.ac.uk/1106/25/scatterplot_RT_20GPa.xlsx 1106 25 13 application/vnd.openxmlformats-officedocument.spreadsheetml.sheet other 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. en public cc_by

scatterplot_RT_20GPa.xlsx

data 16887 5 58619 document 16887 scatterplot_400C_7p7GPa.xlsx application/vnd.openxmlformats-officedocument.spreadsheetml.sheet 16c48b401e930fd27c4f7cc4822e4fa5 MD5 323368 2023-01-09 15:23:50 https://researchdata.bath.ac.uk/1106/26/scatterplot_400C_7p7GPa.xlsx 1106 26 14 application/vnd.openxmlformats-officedocument.spreadsheetml.sheet other 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. en public cc_by

scatterplot_400C_7p7GPa.xlsx

data 16888 5 58621 document 16888 scatterplot_1200C_7p7GPa.xlsx application/vnd.openxmlformats-officedocument.spreadsheetml.sheet 867d5391b34116402434d7763ccdcb88 MD5 336522 2023-01-09 15:24:12 https://researchdata.bath.ac.uk/1106/27/scatterplot_1200C_7p7GPa.xlsx 1106 27 15 application/vnd.openxmlformats-officedocument.spreadsheetml.sheet other 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. en public cc_by

scatterplot_1200C_7p7GPa.xlsx

data 16891 4 58659 document 16891 Fig9_Rings_hot_vs_cold.agr text/plain 826d22d2fad947ff44b55b8717d5922f MD5 66485 2023-01-11 17:03:47 https://researchdata.bath.ac.uk/1106/28/Fig9_Rings_hot_vs_cold.agr 1106 28 10 text/plain other 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). en public cc_by

Fig9_Rings_hot_vs_cold.agr

data archive 479 disk0/00/00/11/06 2023-03-31 11:21:37 2024-05-14 13:12:32 2023-03-31 11:21:37 data_collection show Salmon Philip P.S.Salmon@bath.ac.uk 0000-0001-8671-1011 University of Bath FALSE Zeidler Anita A.Zeidler@bath.ac.uk 0000-0001-6501-8525 University of Bath FALSE Data sets for article entitled "Ring compaction as a mechanism of densification in amorphous silica" CG0020 EM0050 EM0060 GE0030 KS0160 dept_physics The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots. 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. 2023-03-31 University of Bath public RightsHolder University of Bath Royal Society https://doi.org/10.13039/501100000288 DH140152 Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications cent_nan cent_netcb The data sets were collected using the methods described in the published paper. The data sets were analysed using the methods described in the published paper. 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. https://doi.org/10.1103/PhysRevB.107.144203 2016-01-01 2023-01-08 en 1 10.15125/BATH-01106 https://doi.org/10.1103/PhysRevB.107.144203 pub open Dataset