Moment-Volume Coupling in La(Fe1-xSix)13
Abstract
We investigate the origin of the volume change and magnetoelastic interaction observed at the magnetic first‐order transition in the magnetocaloric system La(Fe 1− x Si x ) 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.
- Authors:
-
[1];
- Univ. of Duisburg-Essen,Duisburg (Germany). Faculty of Physics and Center for Nanointegration (CENIDE)
- Leibniz Inst. for Solid State and Materials Research (IFW), Dresden (Germany)
- Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Technische Univ. Darmstadt (Germany). Materials Science Division
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- German Research Foundation (DFG); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1465142
- Alternate Identifier(s):
- OSTI ID: 1413836
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physica Status Solidi B. Basic Solid State Physics
- Additional Journal Information:
- Journal Volume: 255; Journal Issue: 2; Journal ID: ISSN 0370-1972
- Publisher:
- Wiley-Blackwell
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Invar effect; La-Fe-Si compounds; density functional theory; magnetocaloric effect; magnetoelastic coupling; nuclear resonanant inelastic x-ray scattering
Citation Formats
Gruner, Markus E., Keune, Werner, Landers, Joachim, Salamon, Soma, Krautz, Maria, Zhao, Jiyong, Hu, Michael Y., Toellner, Thomas, Alp, Esen E., Gutfleisch, Oliver, and Wende, Heiko. Moment-Volume Coupling in La(Fe1-xSix)13. United States: N. p., 2017.
Web. doi:10.1002/pssb.201700465.
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. Moment-Volume Coupling in La(Fe1-xSix)13. United States. https://doi.org/10.1002/pssb.201700465
Gruner, Markus E., Keune, Werner, Landers, Joachim, Salamon, Soma, Krautz, Maria, Zhao, Jiyong, Hu, Michael Y., Toellner, Thomas, Alp, Esen E., Gutfleisch, Oliver, and Wende, Heiko. Mon .
"Moment-Volume Coupling in La(Fe1-xSix)13". United States. https://doi.org/10.1002/pssb.201700465. https://www.osti.gov/servlets/purl/1465142.
@article{osti_1465142,
title = {Moment-Volume Coupling in La(Fe1-xSix)13},
author = {Gruner, Markus E. and Keune, Werner and Landers, Joachim and Salamon, Soma and Krautz, Maria and Zhao, Jiyong and Hu, Michael Y. and Toellner, Thomas and Alp, Esen E. and Gutfleisch, Oliver and Wende, Heiko},
abstractNote = {We investigate the origin of the volume change and magnetoelastic interaction observed at the magnetic first‐order transition in the magnetocaloric system La(Fe 1− x Si x ) 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.},
doi = {10.1002/pssb.201700465},
journal = {Physica Status Solidi B. Basic Solid State Physics},
number = 2,
volume = 255,
place = {United States},
year = {Mon Dec 18 00:00:00 EST 2017},
month = {Mon Dec 18 00:00:00 EST 2017}
}
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Figure 1: Lattice structure of cubic LaFe11.5Si1.5 with space group 226 (Fm$\bar{3}$c). La (purple spheres) resides on the 8a Wyckoff position, FeI (bright blue) on 8b, while FeII (dark blue) and Si (yellow) share the 96i sites. In the calculation, a pseudodisordered configuration was used, where Si resides on specificmore »
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