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Herein, we study the interplay of phonon and magnetic spin contributions to the thermal conductivity in <jats:inline-formula><jats:alternatives><jats:tex-math>$$\\alpha$$<\/jats:tex-math><mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                  <mml:mi>\u03b1<\/mml:mi>\n                <\/mml:math><\/jats:alternatives><\/jats:inline-formula>-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 <jats:italic>ab initio<\/jats:italic> 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.<\/jats:p>","DOI":"10.1007\/s10853-021-06865-3","type":"journal-article","created":{"date-parts":[[2022,2,3]],"date-time":"2022-02-03T17:04:56Z","timestamp":1643907896000},"page":"10535-10548","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron"],"prefix":"10.1007","volume":"57","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2907-6629","authenticated-orcid":false,"given":"S.","family":"Nikolov","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"J.","family":"Tranchida","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"K.","family":"Ramakrishna","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M.","family":"Lokamani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A.","family":"Cangi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M. 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