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.
Nikolov, Svetoslav, et al. "Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron." Journal of Materials Science, vol. 57, no. 23, Feb. 2022. https://doi.org/10.1007/s10853-021-06865-3
Nikolov, Svetoslav, Tranchida, Julien, Ramakrishna, Kushal, Lokamani, Mani, Cangi, Attila, & Wood, Mitchell A. (2022). Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron. Journal of Materials Science, 57(23). https://doi.org/10.1007/s10853-021-06865-3
Nikolov, Svetoslav, Tranchida, Julien, Ramakrishna, Kushal, et al., "Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron," Journal of Materials Science 57, no. 23 (2022), https://doi.org/10.1007/s10853-021-06865-3
@article{osti_1883169,
author = {Nikolov, Svetoslav and Tranchida, Julien and Ramakrishna, Kushal and Lokamani, Mani and Cangi, Attila and Wood, Mitchell A.},
title = {Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron},
annote = {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.},
doi = {10.1007/s10853-021-06865-3},
url = {https://www.osti.gov/biblio/1883169},
journal = {Journal of Materials Science},
issn = {ISSN 0022-2461},
number = {23},
volume = {57},
place = {United States},
publisher = {Springer},
year = {2022},
month = {02}}
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); German Federal Ministry of Education and Research (BMBF); Saxon Ministry for Science, Culture and Tourism (SMWK)
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
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