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Ab initio molecular dynamics investigation of molten Fe‐Si‐O in Earth's core

Huang, D; Badro, J; Brodholt, J; Li, Y; (2019) Ab initio molecular dynamics investigation of molten Fe‐Si‐O in Earth's core. Geophysical Research Letters , 46 (12) pp. 6397-6405. 10.1029/2019GL082722. Green open access

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Abstract

Silicon and oxygen are potential light elements in Earth's core because their stronger affinity to metal observed with increasing temperature posits that significant amounts of both can be incorporated into the core. It was proposed that an Fe‐Si‐O liquid alloy could expel SiO_{2} at the core‐mantle boundary during secular cooling, leaving the core with either silicon or oxygen, not both. This was recently challenged in a study showing no exsolution, but immiscibility in the Fe‐Si‐O system. Here, we investigate the liquidus field of Fe‐Si and Fe‐O binaries and Fe‐Si‐O ternaries at core‐mantle boundary pressures and temperatures using ab initio molecular dynamics. We find that the liquids remain well‐mixed with ternary properties identical to mixing of binary properties. Two‐phase simulations of solid SiO_{2} and liquid Fe show dissolution at temperatures above 4100 K, suggesting that SiO_{2} crystallization as well as liquid immiscibility in Fe‐Si‐O is unlikely to occur in Earth's core.

Type: Article
Title: Ab initio molecular dynamics investigation of molten Fe‐Si‐O in Earth's core
Open access status: An open access version is available from UCL Discovery
DOI: 10.1029/2019GL082722
Publisher version: https://doi.org/10.1029/2019GL082722
Language: English
Additional information: This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/10076053
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