Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature

Zhao, Liming; Lordi, Vincenzo; Samanta, Amit

doi:10.1063/5.0193357

Melting point of iron at high pressure: An assessment of uncertainties and effect of electronic temperature

Journal Article · Tue Apr 02 00:00:00 EDT 2024 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0193357· OSTI ID:2367377

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Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Cornell University, Ithaca, NY (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

An accurate calculation of the melting point of iron at various pressures in the Earth's core is important for understanding the core structure, geodynamo, and the Earth's history. Previous studies have assessed the melt line of iron at these extreme conditions using various experimental measurement techniques as well as both ab initio and classic molecular dynamics simulations. However, experimental measurements have uncertainties up to several hundred Kelvin, and inconsistencies remain among simulation results. Here in this work, we propose an iterative framework that couples density functional theory (DFT) calculations and molecular dynamics simulations performed using an ensemble of interatomic potentials to assess the effect of electronic temperature on the melting point. We systematically validate the potentials by comparing lattice constants and phonon dispersion curves at 0 K and enthalpy differences between liquid and HCP, FCC, BCC phases of iron close to the melt line at 300 GPa with DFT. Our results show that HCP iron melts at 6144 K (at 300 GPa), BCC phase is thermodynamically unstable, and FCC is metastable at this temperature. The melting points of FCC and BCC phases at 300 GPa are 5858 and 5647 K, respectively.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2367377

Report Number(s):: LLNL--JRNL-855137; 1084041

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 14 Vol. 124; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (27)

Development of an interatomic potential for the W–Ta system Sharma, Bajrang; Teh, Ying Shi; Sadigh, Babak Computational Materials Science, Vol. 230 https://doi.org/10.1016/j.commatsci.2023.112486	journal	October 2023
Exploring structural transitions at grain boundaries in Nb using a generalized embedded atom interatomic potential Sun, Hong; Samanta, Amit Computational Materials Science, Vol. 230 https://doi.org/10.1016/j.commatsci.2023.112497	journal	October 2023
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Melting curve of iron to 290 GPa determined in a resistance-heated diamond-anvil cell Sinmyo, Ryosuke; Hirose, Kei; Ohishi, Yasuo Earth and Planetary Science Letters, Vol. 510 https://doi.org/10.1016/j.epsl.2019.01.006	journal	March 2019
Partitioning of sulfur between solid and liquid iron under Earth’s core conditions: Constraints from atomistic simulations with machine learning potentials Zhang, Zhigang; Csányi, Gábor; Alfè, Dario Geochimica et Cosmochimica Acta, Vol. 291 https://doi.org/10.1016/j.gca.2020.03.028	journal	December 2020
The melting curve of iron at extreme pressures: Implications for planetary cores Morard, G.; Bouchet, J.; Valencia, D. High Energy Density Physics, Vol. 7, Issue 3 https://doi.org/10.1016/j.hedp.2011.02.001	journal	September 2011
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Shock Melting Curve of Iron: A Consensus on the Temperature at the Earth's Inner Core Boundary Li, Jun; Wu, Qiang; Li, Jiabo Geophysical Research Letters, Vol. 47, Issue 15 https://doi.org/10.1029/2020GL087758	journal	August 2020
Ab Initio Melting Temperatures of Bcc and Hcp Iron Under the Earth’s Inner Core Condition Sun, Yang; Mendelev, Mikhail I.; Zhang, Feng Geophysical Research Letters, Vol. 50, Issue 5 https://doi.org/10.1029/2022GL102447	journal	March 2023
Melting of iron under core conditions Brown, J. M.; McQueen, R. G. Geophysical Research Letters, Vol. 7, Issue 7 https://doi.org/10.1029/GL007i007p00533	journal	July 1980
Stability of the body-centred-cubic phase of iron in the Earth's inner core Belonoshko, Anatoly B.; Ahuja, Rajeev; Johansson, Börje Nature, Vol. 424, Issue 6952 https://doi.org/10.1038/nature01954	journal	August 2003
An early geodynamo driven by exsolution of mantle components from Earth’s core Badro, James; Siebert, Julien; Nimmo, Francis Nature, Vol. 536, Issue 7616 https://doi.org/10.1038/nature18594	journal	July 2016
Stabilization of body-centred cubic iron under inner-core conditions Belonoshko, Anatoly B.; Lukinov, Timofei; Fu, Jie Nature Geoscience, Vol. 10, Issue 4 https://doi.org/10.1038/ngeo2892	journal	February 2017
Complementary approaches to the ab initio calculation of melting properties Alfè, D.; Gillan, M. J.; Price, G. D. The Journal of Chemical Physics, Vol. 116, Issue 14 https://doi.org/10.1063/1.1460865	journal	April 2002
The thermodynamics of a liquid-solid interface at extreme conditions: A model close-packed system up to 100 GPa Samanta, Amit; Belof, Jonathan L. The Journal of Chemical Physics, Vol. 149, Issue 12 https://doi.org/10.1063/1.5028268	journal	September 2018
Two-step nucleation of the Earth’s inner core Sun, Yang; Zhang, Feng; Mendelev, Mikhail I. Proceedings of the National Academy of Sciences, Vol. 119, Issue 2 https://doi.org/10.1073/pnas.2113059119	journal	January 2022
Melting in super-earths Stixrude, Lars Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2014 https://doi.org/10.1098/rsta.2013.0076	journal	April 2014
Theoretical predictions of melting behaviors of hcp iron up to 4000 GPa Cuong, Tran Dinh; Hoc, Nguyen Quang; Trung, Nguyen Duc Physical Review B, Vol. 106, Issue 9 https://doi.org/10.1103/PhysRevB.106.094103	journal	September 2022
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons Bartók, Albert P.; Payne, Mike C.; Kondor, Risi Physical Review Letters, Vol. 104, Issue 13 https://doi.org/10.1103/PhysRevLett.104.136403	journal	April 2010
Shock temperatures and melting of iron at Earth core conditions Yoo, C. S.; Holmes, N. C.; Ross, M. Physical Review Letters, Vol. 70, Issue 25 https://doi.org/10.1103/PhysRevLett.70.3931	journal	June 1993
Quasi– Ab Initio Molecular Dynamic Study of Fe Melting Belonoshko, A. B.; Ahuja, R.; Johansson, B. Physical Review Letters, Vol. 84, Issue 16 https://doi.org/10.1103/PhysRevLett.84.3638	journal	April 2000
High pressure melt curve of iron from atom-in-jellium calculations Swift, Damian C.; Lockard, Thomas; Smith, Raymond F. Physical Review Research, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevResearch.2.023034	journal	April 2020
Ab initio determination of iron melting at terapascal pressures and Super-Earths core crystallization González-Cataldo, Felipe; Militzer, Burkhard Physical Review Research, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevResearch.5.033194	journal	September 2023
Melting of Iron at Earth's Inner Core Boundary Based on Fast X-ray Diffraction Anzellini, S.; Dewaele, A.; Mezouar, M. Science, Vol. 340, Issue 6131 https://doi.org/10.1126/science.1233514	journal	April 2013
Earth's Core and the Geodynamo Buffett, B. A. Science, Vol. 288, Issue 5473 https://doi.org/10.1126/science.288.5473.2007	journal	June 2000
Measuring the melting curve of iron at super-Earth core conditions Kraus, Richard G.; Hemley, Russell J.; Ali, Suzanne J. Science, Vol. 375, Issue 6577 https://doi.org/10.1126/science.abm1472	journal	January 2022
Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials Shapeev, Alexander V. Multiscale Modeling & Simulation, Vol. 14, Issue 3 https://doi.org/10.1137/15M1054183	journal	January 2016

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