Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/181889
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dc.contributor.authorYu, Shidongen_US
dc.date.accessioned2025-01-02T00:34:04Z-
dc.date.available2025-01-02T00:34:04Z-
dc.date.issued2024-
dc.identifier.citationYu, S. (2024). Computational prediction of volatile host minerals in planetary interiors. Doctoral thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/181889en_US
dc.identifier.urihttps://hdl.handle.net/10356/181889-
dc.description.abstractVolatile elements like potassium and nitrogen have important implications for the habitability and interior structures of planets. However, how they are stored in silicate at high pressure is largely unknown. In this thesis, I explore volatile host minerals in extreme pressure and temperature conditions found in planetary interiors, using random structure searching and density functional theory. I investigate the K2O-SiO2-Al2O3 ternary and the H-Si-N-O quaternary systems and identify stable compounds that contain potassium in deep Earth, and nitrogen in both Earth and ice giants. I have predicted 11 potassium-silicates and aluminates, and seven nitrogen-rich compounds that are stable in deep Earth. Further, the study extends to ice-rock mixtures in ice giants, exploring the role of H-Si-N-O compounds in the formation of gradual transition zones in ice giants. This research contributes to our understanding of volatile host minerals under extreme conditions, providing insights into hidden reservoirs of volatile elements in deep Earth, and the geochemistry of ice-rock mixtures in ice giants.en_US
dc.language.isoenen_US
dc.publisherNanyang Technological Universityen_US
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License (CC BY-NC 4.0).en_US
dc.subjectEarth and Environmental Sciencesen_US
dc.titleComputational prediction of volatile host minerals in planetary interiorsen_US
dc.typeThesis-Doctor of Philosophyen_US
dc.contributor.supervisorSimon Anthony Turner Redfernen_US
dc.contributor.schoolAsian School of the Environmenten_US
dc.description.degreeDoctor of Philosophyen_US
dc.identifier.doi10.32657/10356/181889-
dc.contributor.supervisoremailsimon.redfern@ntu.edu.sgen_US
dc.subject.keywordsHigh pressureen_US
dc.subject.keywordsPlanetary interioren_US
dc.subject.keywordsCrystal structureen_US
dc.subject.keywordsDensity functional theoryen_US
item.grantfulltextembargo_20261230-
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