Wilson, AJ orcid.org/0000-0002-6602-0990, Walker, AM, Alfè, D et al. (1 more author) (Cover date: 1 June 2021) Probing the nucleation of iron in Earth's core using molecular dynamics simulations of supercooled liquids. Physical Review B, 103 (21). 214113. ISSN 2469-9950
Abstract
Classical nucleation theory describes the formation of the first solids from supercooled liquids and predicts an average waiting time for a system to freeze as it is cooled below the melting temperature. For systems at low to moderate undercooling, waiting times are too long for freezing to be observed via simulation. Here a system can be described by estimated thermodynamic properties, or by extrapolation from practical conditions where thermodynamic properties can be fit directly to simulations. In the case of crystallizing Earth's solid iron inner core, these thermodynamic parameters are not well known and waiting times from simulations must be extrapolated over approximately 60 orders of magnitude. In this work, we develop a new approach negating the need for freezing to be observed. We collect statistics on solidlike particles in molecular dynamic simulations of supercooled liquids at 320 GPa. This allows estimation of waiting times at temperatures closer to the melting point than is accessible to other techniques and without prior thermodynamic insight or assumption. Our method describes the behavior of nucleation at otherwise inaccessible conditions such that the nucleation of any system at small undercooling can be characterized alongside the thermodynamic quantities which define the first formed solids.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2021 American Physical Society. This is an author produced version of a journal article published in Physical Review B. Uploaded in accordance with the publisher's self-archiving policy. |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Environment (Leeds) > School of Earth and Environment (Leeds) > Inst of Geophysics and Tectonics (IGT) (Leeds) |
Funding Information: | Funder Grant number NERC (Natural Environment Research Council) NE/T000228/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 15 Jun 2021 14:11 |
Last Modified: | 22 Mar 2023 13:50 |
Status: | Published |
Publisher: | American Physical Society |
Identification Number: | 10.1103/PhysRevB.103.214113 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:175167 |