Gruner, Markus E. ; Keune, Werner ; Landers, Joachim ; Salamon, Soma ; Krautz, Maria ; Zhao, Jiyong ; Hu, Michael Y. ; Toellner, Thomas ; Alp, Esen E. ; Gutfleisch, Oliver ; Wende, Heiko (2018)
Moment-Volume Coupling in La(Fe1−x Si x )13.
In: physica status solidi (b), 255 (2)
doi: 10.1002/pssb.201700465
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
We investigate the origin of the volume change and magnetoelastic interaction observed at the magnetic first-order transition in the magnetocaloric system La(Fe1-xSix)(13) by means of first-principles calculations combined with the fixed-spin moment approach. We find that the volume of the system varies with the square of the average local Fe moment, which is significantly smaller in the spin disordered configurations compared to the ferromagnetic ground state. The vibrational density of states obtained for a hypothetical ferromagnetic state with artificially reduced spin-moments compared to a nuclear inelastic X-ray scattering measurement directly above the phase transition reveals that the anomalous softening at the transition essentially depends on the same moment-volume coupling mechanism. In the same spirit, the dependence of the average local Fe moment on the Si content can account for the occurence of first- and second-order transitions in the system.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2018 |
| Autor(en): | Gruner, Markus E. ; Keune, Werner ; Landers, Joachim ; Salamon, Soma ; Krautz, Maria ; Zhao, Jiyong ; Hu, Michael Y. ; Toellner, Thomas ; Alp, Esen E. ; Gutfleisch, Oliver ; Wende, Heiko |
| Art des Eintrags: | Bibliographie |
| Titel: | Moment-Volume Coupling in La(Fe1−x Si x )13 |
| Sprache: | Englisch |
| Publikationsjahr: | Februar 2018 |
| Verlag: | Wiley-VCH Verlag GmbH, Weinheim |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | physica status solidi (b) |
| Jahrgang/Volume einer Zeitschrift: | 255 |
| (Heft-)Nummer: | 2 |
| DOI: | 10.1002/pssb.201700465 |
| URL / URN: | https://doi.org/10.1002/pssb.201700465 |
| Kurzbeschreibung (Abstract): | We investigate the origin of the volume change and magnetoelastic interaction observed at the magnetic first-order transition in the magnetocaloric system La(Fe1-xSix)(13) by means of first-principles calculations combined with the fixed-spin moment approach. We find that the volume of the system varies with the square of the average local Fe moment, which is significantly smaller in the spin disordered configurations compared to the ferromagnetic ground state. The vibrational density of states obtained for a hypothetical ferromagnetic state with artificially reduced spin-moments compared to a nuclear inelastic X-ray scattering measurement directly above the phase transition reveals that the anomalous softening at the transition essentially depends on the same moment-volume coupling mechanism. In the same spirit, the dependence of the average local Fe moment on the Si content can account for the occurence of first- and second-order transitions in the system. |
| Freie Schlagworte: | density functional theory, Invar effect, La-Fe-Si compounds, magnetocaloric effect, magnetoelastic coupling, nuclear resonanant inelastic X-ray scattering |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Funktionale Materialien 11 Fachbereich Material- und Geowissenschaften |
| Hinterlegungsdatum: | 12 Mär 2018 10:34 |
| Letzte Änderung: | 12 Mär 2018 10:34 |
| PPN: | |
| Sponsoren: | This work has been supported by the Deutsche Forschungsgemeinschaft in the framework of the priority program SPP 1599 (GR3498/3-2, GU514/6-2, WE2623/12-2), SPP 1681 (WE2623/7-1), FOR 1509 (WE2623/13-2), and by Stiftung Mercator (MERCUR)., Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE No. DE-AC02-05CH11231). |
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