Data sets for the Journal of Non-Crystalline Solids X: Article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO

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Fig7_SofQ_recovered.agr

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Fig8_Gofr_recovered.agr

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Fig12_BADs.agr

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Fig13_Si_q-parameter.agr

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data archive 479 disk0/00/00/06/01 2019-05-15 09:08:43 2024-06-25 14:43:41 2019-05-15 09:08:43 data_collection show Salmon Philip P.S.Salmon@bath.ac.uk 0000-0001-8671-1011 University of Bath TRUE Zeidler Anita A.Zeidler@bath.ac.uk 0000-0001-6501-8525 University of Bath FALSE Data sets for the Journal of Non-Crystalline Solids X: Article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO_3" BS0050 CG0020 EM0050 EM0060 EV0140 GE0030 KS0160 dept_physics Data sets used to prepare Figures 1-14 in the Journal of Non-Crystalline Solids X article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO_3." The files are labelled according to the figure numbers. The data sets were created using the methodology described in the manuscript. Each of the plots was drawn 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 identified on the plots. Figure 1 shows the pressure-volume EOS at room temperature for amorphous and crystalline (a) MgSiO_3 and (b) CaSiO_3. Figure 2 shows the pressure dependence of the neutron total structure factor S_{N}(k) for amorphous (a) MgSiO_3 and (b) CaSiO_3. Figure 3 shows the pressure dependence of the neutron total pair-distribution function G_{N}(r) for amorphous (a) MgSiO_3 and (b) CaSiO_3. Figure 4 shows the pressure dependence of several D′_{N}(r) functions for amorphous MgSiO_3 measured using the D4c diffractometer. Figure 5 shows the pressure dependence of the Si-O coordination number in amorphous (a) MgSiO_3 and (b) CaSiO_3, the Si-O bond length in amorphous (c) MgSiO_3 and (d) CaSiO_3, and (e) the fraction of n-fold (n = 4, 5, or 6) coordinated Si atoms in these materials. Figure 6 shows the pressure dependence of the M-O (a) coordination number and (b) bond length for amorphous MgSiO_3 and CaSiO_3. Figure 7 shows the S_{N}(k) or S_{X}(k) functions for (a) MgSiO_3 and (b) CaSiO_3 after recovery from a pressure of 8.2 or 17.5 GPa. Figure 8 shows the G_{N}(r) or G_{X}(r) functions for (a) MgSiO_3 and (b) CaSiO_3 after recovery from a pressure of 8.2 or 17.5 GPa. Figure 9 shows the pressure dependence of the Q^n speciation for fourfold coordinated Si atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3. Figure 10 shows the pressure dependence in amorphous MgSiO_3 and CaSiO_3 of (a) the overall M-O coordination number and its contributions from M-BO and M-NBO connections, (b) the fractions of M-BO and M-NBO bonds, and (c) the associated M-BO and M-NBO bond distances. Figure 11 shows the pressure dependence of the fraction of n-fold (n = 4, 5, 6, 7, 8, or 9) coordinated M atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3. Figure 12 shows the pressure dependence of the O-Si-O, Si-O-Si, Si-O-M, O-M-O and M-O-M bond angle distributions (M = Mg or Ca) for amorphous MgSiO_3 (left hand column) and CaSiO_3 (right hand column). Figure 13 shows the pressure dependence of the q-parameter distributions for n-fold (n = 4, 5, or 6) coordinated Si atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3. Figure 14 shows the pressure dependence of the q-parameter distributions for the M atoms in amorphous MgSiO_3 (left hand column) and CaSiO_3 (right hand column). 2019-05-10 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/J009741/1 Network Structures: from Fundamentals to Functionality Royal Society https://doi.org/10.13039/501100000288 DH140152 Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications Japan Society for the Promotion of Science https://doi.org/10.13039/501100001691 17J01006 JSPS Research Fellowship United States Department of Energy https://doi.org/10.13039/100000015 DE-AC02-06CH11357 Advanced Photon Source Atomic Weapons Establishment https://doi.org/10.13039/501100000766 30351281 PhD Studentship - From Designer Glass to Volcanoes Institut Laue-Langevin https://doi.org/10.13039/100020909 ILL-1353.1 PhD Studentship - Structure of Geological Fluids University of Bath https://doi.org/10.13039/501100000835 PhD Studentship 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 - 14 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. https://doi.org/10.1016/j.nocx.2019.100024 en 1 10.15125/BATH-00601 https://doi.org/10.1016/j.nocx.2019.100024 pub open