Simulated Oxygen K-edges of carbonate glass at high pressures

Creator(s):
Cerantola, Valerio; ORCID: 0000-0002-2808-2963
Sahle, Christoph J
Petitgirard, Sylvain
Wu, Min
Checchia, Stefano
Weis, Christopher
Di Michiel, Marco
Vaughan, Gavin B M
Collings, Ines E
Arató, Róbert
Wilke, Max
Jones, Adrian P
Hanfland, Michael
Tse, John
Abstract:
Simulated X-ray Raman Scattering (XRS) data from MD simulations as described in the manuscript "sp2 to sp3 transition in carbonate glass: Implications for primordial carbon storage in the deep Earth" published in the journal Communications Earth and Environment. Code, principles and assumptions used in the simulations are described in detail in the Method session of the manuscript.
How to cite this dataset:
Cerantola, V., Sahle, C. J., Petitgirard, S., Wu, M., Checchia, S., Weis, C., Di Michiel, M., Vaughan, G. B. M., Collings, I. E., Arató, R., Wilke, M., Jones, A. P., Hanfland, M., Tse, J., 2023. Simulated Oxygen K-edges of carbonate glass at high pressures, Version 1.0. Interdisciplinary Earth Data Alliance (IEDA). https://doi.org/10.26022/IEDA/112761. Accessed 2024-02-24.
DOI Creation Date:
2023-01-24
License:
Creative Commons Attribution 4.0 International [CC-BY-4.0]
Keyword(s):
Coverage Scope: Space/Planetary
User Contributed Keyword(s):
carbonate glass, high pressure, MD simulations, theory, mineral physics, phase transition, electronic transition
Data Available On:
2023-07-17
Resource Type:
Dataset
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2761-1_theory_av_4_5GPa_lowq.txt
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2761-2_theory_av_27_5GPa_new_lowq.txt
87.89 KB
2761-3_theory_av_58GPa_new_lowq.txt
87.89 KB
2761-4_theory_av_106GPa_new_lowq.txt
87.89 KB
2761-5_theory_av_145GPa_lowq.txt
87.89 KB
2761-6_ReadMeforEarthChem.docx
14.32 KB
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