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Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in α-iron

Nikolov, S.; Tranchida, J.; Ramakrishna, K.; Lokamani, M.; Cangi, A.; Wood, M. A.


Computational tools to study thermodynamic properties of magnetic materials have, until recently, been limited to phenomenological modeling or to small domain sizes limiting our mechanistic understanding of thermal transport in ferromagnets.
Herein we study the interplay of phonon and magnetic spin contributions to the thermal conductivity in $\alpha$-iron utilizing non-equilibrium molecular dynamics simulations.
It was observed that the magnetic spin contribution to the total thermal conductivity exceeds lattice transport for temperatures up to two-thirds of the Curie temperature after which only strongly coupled magnon-phonon modes become active heat carriers.
Characterizations of the phonon and magnon spectra give a detailed insight into the coupling between these heat carriers, and the temperature sensitivity of these coupled systems.
Comparisons to both experiments and \textit{ab initio} data support our inferred electronic thermal conductivity, supporting the coupled molecular dynamics/spin dynamics framework as a viable method to extend the predictive capability for magnetic material properties.

Keywords: Machine learning; Interatomic potentials; Molecular dynamics; Transport properties; Iron

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