Data sets for the Frontiers in Materials article entitled "Structure of the intermediate phase glasses GeSe3 and GeSe4: The deployment of neutron diffraction with isotope substitution"

Data sets used to prepare Figures 1-13 in the Frontiers in Materials article entitled "Structure of the intermediate phase glasses GeSe3 and GeSe4: The deployment of neutron diffraction with isotope substitution." The figures show (i) the measured neutron diffraction results and (ii) a comparison of several of the neutron diffraction results with those obtained from first principles molecular dynamics simulations. The data sets were created using the methodology described in the manuscript. The files are labelled according to the figure numbers. 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. Once a data set has been identified, it can be exported in ASCII format via the DATA tab. The units for each axis are identified on the plots. An explanation of each figure is documented in the README file, and in the published paper.

Keywords:
Chalcogenide glass, Glass structure, Neutron diffraction, Rigidity percolation, Intermediate phase
Subjects:
Atomic and molecular physics
Chemical measurement
Facility Development
Materials sciences
Tools, technologies and methods

Cite this dataset as:
Salmon, P., Zeidler, A., 2019. Data sets for the Frontiers in Materials article entitled "Structure of the intermediate phase glasses GeSe3 and GeSe4: The deployment of neutron diffraction with isotope substitution". Version 2. Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00664.

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Data

Fig1_totals_v2.agr
text/x-c (119kB)
Creative Commons: Attribution 4.0

Figure 1

Fig2_FODS_k-space_v2.agr
text/x-c (70kB)
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Figure 2

Fig3_FODS_r-space_v2.agr
text/x-c (169kB)
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Figure 3

Fig4_GeSe3 … tials_k-space_v2.agr
text/x-c (105kB)
Creative Commons: Attribution 4.0

Figure 4

Fig5_dofr_v3.agr
text/x-c (459kB)
Creative Commons: Attribution 4.0

Figure 5

Fig6_GeSe4 … tials_k-space_v3.agr
text/plain (125kB)
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Figure 6

Fig7_GeSe3_gofr.agr
text/plain (128kB)
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Figure 7

Fig8_GeSe4_gofr_v2.agr
text/x-c (144kB)
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Figure 8

Fig9_BT_partials_k-space_v2.agr
text/x-c (150kB)
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Figure 9

Fig10_BT_partials … wiggles.agr
text/x-c (543kB)
Creative Commons: Attribution 4.0

Figure 10

Fig11a_GeGe … k-space_v2.agr
text/x-c (243kB)
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Figure 11a

Fig11b_GeGe … r-space_v2.agr
text/x-c (106kB)
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Figure 11b

Fig12a_GeSe … k-space_v2.agr
text/x-c (270kB)
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Figure 12a

Fig12b_GeSe … r-space_v2.agr
text/x-c (104kB)
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Figure 12b

Fig13a_SeSe … k-space_v2.agr
text/x-c (269kB)
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Figure 13a

Fig13b_SeSe … r-space_v2.agr
text/x-c (107kB)
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Figure 13b

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 - 13 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. Once a data set has been identified, it can be exported in ASCII format via the DATA tab.

Additional information:

As compared to version 1, the order of figures 6 & 7 has been reversed.

Methodology link:

Rowlands, R. F., Zeidler, A., Fischer, H. E., and Salmon, P. S., 2019. Structure of the Intermediate Phase Glasses GeSe3 and GeSe4: The Deployment of Neutron Diffraction With Isotope Substitution. Frontiers in Materials, 6. Available from: https://doi.org/10.3389/fmats.2019.00133.

Documentation Files

README.txt
text/plain (6kB)
Creative Commons: Attribution 4.0

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

Publication details

Publication date: 29 May 2019
by: University of Bath

Version: 2

This is the latest version of this item.

  • Version 1. (24 May 2019)
  • Version 2. (29 May 2019) [Currently Displayed]

DOI: https://doi.org/10.15125/BATH-00664

URL for this record: https://researchdata.bath.ac.uk/id/eprint/664

Related papers and books

Rowlands, R. F., Zeidler, A., Fischer, H. E., and Salmon, P. S., 2019. Structure of the Intermediate Phase Glasses GeSe3 and GeSe4: The Deployment of Neutron Diffraction With Isotope Substitution. Frontiers in Materials, 6. Available from: https://doi.org/10.3389/fmats.2019.00133.

Carvalho, F. S., and Braga, J. P., 2022. Partial radial distribution functions for a two-component glassy solid, GeSe$$_{3}$$, from scattering experimental data using an artificial intelligence framework. Journal of Molecular Modeling, 28(4). Available from: https://doi.org/10.1007/s00894-022-05055-5.

Related datasets and code

Salmon, P. S., Fischer, H. E., Pizzey, K., Polidori, A., Rowlands, R., and Zeidler, A., 2013. Structure of Intermediate Phase Glasses. Institut Laue-Langevin (ILL). Available from: https://doi.org/10.5291/ILL-DATA.6-05-922.

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
Condensed Matter Physics CDT