# 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_{\rm 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_{\rm N}(r) for amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 4 shows the pressure dependence of several D_{\rm N}^\prime(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_{\rm N}(k) or S_{\rm 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_{\rm N}(r) or $G_{\rm 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).

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".*
University of Bath Research Data Archive.
https://doi.org/10.15125/BATH-00601.

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### Data

Fig1_EOS.agr

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Fig2_SofQ.agr

text/x-c (1MB)

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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)

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Fig9_Qn.agr

text/x-c (49kB)

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Fig10_M-O_parameters_MD_v2.agr

text/x-c (77kB)

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Fig11_M-O_coord ... ion_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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### 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.

### Funders

Engineering and Physical Sciences Research Council (EPSRC)

https://doi.org/10.13039/501100000266

Network Structures: from Fundamentals to Functionality

EP/J009741/1

Royal Society

https://doi.org/10.13039/501100000288

Rational Design of Glassy Materials with Technological Applications

Dorothy Hodgkin Research Fellowship

Japan Society for the Promotion of Science (JSPS)

https://doi.org/10.13039/501100001691

JSPS Research Fellowship

17J01006

U.S. Department of Energy (DOE)

https://doi.org/10.13039/100000015

Advanced Photon Source

DE-AC02-06CH11357

Atomic Weapons Establishment (AWE)

https://doi.org/10.13039/501100000766

From Designer Glass to Volcanoes

30351281

Institut Laue-Langevin

Structure of Geological Fluids

ILL-1353.1 Collaboration Agreement

University of Bath

https://doi.org/10.13039/501100000835

Rational design of glassy materials with technological applications

N/A

### Publication details

Publication date: 10 May 2019

by: University of Bath Research Data Archive

Version: 1

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

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

### Related articles

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*, p.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

Faculty of Science

Physics

Research Centres & Institutes

Centre for Nanoscience and Nanotechnology

Centre for Networks and Collective Behaviour