Data sets for the Journal of Non-Crystalline Solids X: Article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO_3"

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).

Subjects:
Atomic and molecular physics
Chemical measurement
Facility Development
Geosciences
Materials sciences
Tools, technologies and methods

Cite this dataset as:
Salmon, P., Zeidler, A., 2019. Data sets for the Journal of Non-Crystalline Solids X: Article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO_3". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00601.

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Fig1_EOS.agr
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Fig2_SofQ.agr
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Creative Commons: Attribution 4.0

Fig4_Dofr.agr
text/x-c (69kB)
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Fig5_Si-O_parameters_v3.agr
text/x-c (76kB)
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Fig6_M-O_parameters.agr
text/x-c (54kB)
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Fig7_SofQ_recovered.agr
text/x-c (320kB)
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Fig8_Gofr_recovered.agr
text/x-c (199kB)
Creative Commons: Attribution 4.0

Fig9_Qn.agr
text/x-c (49kB)
Creative Commons: Attribution 4.0

Fig10_M-O_parameters_MD_v2.agr
text/x-c (77kB)
Creative Commons: Attribution 4.0

Fig11_M-O_coord … numbers.agr
text/x-c (43kB)
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Fig12_BADs.agr
text/x-c (427kB)
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Fig13_Si_q-parameter.agr
text/x-c (143kB)
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Fig14_M_q-parameter.agr
text/x-c (641kB)
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Fig3_Gofr.agr
text/x-c (574kB)
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Creators

Philip Salmon
University of Bath

Anita Zeidler
University of Bath

Contributors

University of Bath
Rights Holder

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 - 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.

Methodology link:

Salmon, P. S., Moody, G. S., Ishii, Y., Pizzey, K. J., Polidori, A., Salanne, M., Zeidler, A., Buscemi, M., Fischer, H. E., Bull, C. L., Klotz, S., Weber, R., Benmore, C. J., and MacLeod, S. G., 2019. Pressure induced structural transformations in amorphous MgSiO3 and CaSiO3. Journal of Non-Crystalline Solids: X, 3, 100024. Available from: https://doi.org/10.1016/j.nocx.2019.100024.

Funders

Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266

Network Structures: from Fundamentals to Functionality
EP/J009741/1

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

Japan Society for the Promotion of Science
https://doi.org/10.13039/501100001691

JSPS Research Fellowship
17J01006

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

Advanced Photon Source
DE-AC02-06CH11357

Atomic Weapons Establishment
https://doi.org/10.13039/501100000766

PhD Studentship - From Designer Glass to Volcanoes
30351281

Institut Laue-Langevin
https://doi.org/10.13039/100020909

PhD Studentship - Structure of Geological Fluids
ILL-1353.1

PhD Studentship

Publication details

Publication date: 10 May 2019
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00601

URL for this record: https://researchdata.bath.ac.uk/id/eprint/601

Related papers and books

Salmon, P. S., Moody, G. S., Ishii, Y., Pizzey, K. J., Polidori, A., Salanne, M., Zeidler, A., Buscemi, M., Fischer, H. E., Bull, C. L., Klotz, S., Weber, R., Benmore, C. J., and MacLeod, S. G., 2019. Pressure induced structural transformations in amorphous MgSiO3 and CaSiO3. Journal of Non-Crystalline Solids: X, 3, 100024. Available from: https://doi.org/10.1016/j.nocx.2019.100024.

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