Probing Iron in Earth's Core With Molecular-Spin Dynamics
Probing Iron in Earth's Core With Molecular-Spin Dynamics
Nikolov, S.; Ramakrishna, K.; Rohskopf, A.; Lokamani, M.; Tranchida, J.; Carpenter, J.; Cangi, A.; Wood, M. A.
Abstract
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 new 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.
Keywords: Molecular dynamics; Density functional theory; Machine Learning; Phase transitions; Geodynamo
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WWW-Beitrag
https://doi.org/10.48550/arXiv.2311.08737
DOI: 10.48550/arXiv.2311.08737
Permalink: https://www.hzdr.de/publications/Publ-37844