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.
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.
Export
Data
Fig1_totals_v2.agr
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Figure 1
Fig2_FODS_k-space_v2.agr
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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)
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Figure 4
Fig5_dofr_v3.agr
text/x-c (459kB)
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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)
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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
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)
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Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Network Structures: from Fundamentals to Functionality
EP/J009741/1
Royal Society
https://doi.org/10.13039/501100000288
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
Faculty of Science
Physics
Research Centres & Institutes
Centre for Nanoscience and Nanotechnology
Centre for Networks and Collective Behaviour
Condensed Matter Physics CDT
