Probing iron in Earth’s core with molecular-spin dynamics

Nikolov, Svetoslav; Ramakrishna, Kushal; Rohskopf, Andrew; Lokamani, Mani; Tranchida, Julien; Carpenter, John; Cangi, Attila; Wood, Mitchell A.

doi:10.1073/pnas.2408897121

Title: Probing iron in Earth’s core with molecular-spin dynamics

Journal Article · 11 December 2024 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.2408897121 · OSTI ID:2481131

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Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Center for Advanced Systems Understanding (CASUS), Görlitz (Germany); Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany)
Helmholtz-Zentrum Dresden-Rossendorf (HZDR) (Germany)
Alternative Energies and Atomic Energy Commission (CEA), St. Paul Lez Durance (France)

Dynamic compression of iron to Earth-core conditions is one of the few ways to gather important elastic and transport properties needed to uncover key mechanisms surrounding the geodynamo effect. Herein, a machine-learned ab initio derived molecular-spin dynamics (MSD) methodology with explicit treatment for longitudinal spin-fluctuations is utilized to probe the dynamic phase-diagram of iron. This framework uniquely enables an accurate resolution of the phase-transition kinetics and Earth-core elastic properties, as highlighted by compressional wave velocity and adiabatic bulk moduli measurements. In addition, a unique coupling of MSD with time-dependent density functional theory enables gauging electronic transport properties, critically important for resolving geodynamo dynamics.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 2481131

Report Number(s):: SAND--2025-05983J

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 51 Vol. 121; ISSN 0027-8424

Publisher:: National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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Earth’s interior
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Title: Probing iron in Earth’s core with molecular-spin dynamics

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