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

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

doi:10.1007/s10853-021-06865-3

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

Journal Article · Thu Feb 03 00:00:00 EST 2022 · Journal of Materials Science

DOI:https://doi.org/10.1007/s10853-021-06865-3· OSTI ID:1883169

^[1]; Tranchida, Julien ^[2]; Ramakrishna, Kushal ^[3]; Lokamani, Mani ^[4]; Cangi, Attila ^[3]; Wood, Mitchell A. ^[1]

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

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 a-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 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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: German Federal Ministry of Education and Research (BMBF); Saxon Ministry for Science, Culture and Tourism (SMWK); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1883169

Report Number(s):: SAND2021-15506J; 702175

Journal Information:: Journal of Materials Science, Journal Name: Journal of Materials Science Journal Issue: 23 Vol. 57; ISSN 0022-2461

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

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Data for "Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in α-iron" Cangi, Attila; Ramakrishna, Kushal; Lokamani, Mani Rodare https://doi.org/10.14278/rodare.1346	dataset	January 2021

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