Jie Yao
School of Chemical Engineering
Faculty of Sciences, Engineering and Technology
Working on ab initio calculation and thermodynamic modelling of minerals (crystal/melts) to understand the structure, element partitioning, phase relations and solubility properties. Research has implications for critical metals storage, extraction, theory of mineralogy and early Earth evolution.
1. Employing the DFT method for crystal structure determination.
2. Computing thermodynamic properties of melts for mineral processing and early Earth evolution.
3. Using the ab initio based machine learning methods for simulating large atomic system or long time runs, with application to mineralogy and early Earth.
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Appointments
Date Position Institution name 2022 - ongoing ARC Grant-Funded Researcher (A) University of Adelaide -
Language Competencies
Language Competency Chinese (Mandarin) - English - -
Education
Date Institution name Country Title 2016 - 2021 University of Bayreuth Germany PhD 2014 - 2015 University of Western Australia Australia Master 2009 - 2013 China University of Geoscience (Wuhan) China Bachelor -
Research Interests
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Journals
Year Citation 2023 Yao, J., Ciobanu, C. L., Cook, N. J., & Ehrig, K. (2023). Ab initio crystal structures and relative phase stabilities for the aleksite series, PbnBi₄Te₄Sn₊₂. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 79(6), 482-494.
2023 Ab initio calculations and crystal structure simulations for mixed layer compounds from the tetradymite series (2023). American Mineralogist.
2021 Yao, J., Frost, D. J., & Steinle‐Neumann, G. (2021). Lower Mantle Melting: Experiments and Thermodynamic Modeling in the System MgO‐SiO
<sub>2</sub>. Journal of Geophysical Research: Solid Earth, 126(12), 11 pages.
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Theses
Year Citation 2021 Yao, J. (2021). Constraints on Magma Ocean Crystallization in the Early Earth: Experiments, Thermodynamics and Ab initio simulations.
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Event Participation
Date Event Name Event Type Institution Country 2023 - 2023 27th Australian Conference on Microscopy and Microanalysis Conference University of Western Australia Australia 2020 - 2020 Matter under Extreme Conditions, WE-Heraeus-Seminar Conference Online Germany 2018 - 2018 SPP 1833 Building a Habitable Earth Conference University of Göttingen Germany 2017 - 2017 DFG International Research Training Group & JSPS Japanese-German Graduate Externship Doctoral Seminar on Earth and planetary volatiles Conference University of Bayreuth Germany
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