Influence of hydrogenation on the vibrational density of states of magnetocaloric LaFe11.4Si1.6H1.6

Terwey, A.; Gruner, M. E.; Keune, W.; Landers, J.; Salamon, S.; Eggert, B.; Ollefs, K.; Brabänder, V.; Radulov, I.; Skokov, K.; Faske, T.; Hu, M. Y.; Zhao, J.; Alp, E. E.; Giacobbe, C.; Gutfleisch, O.; Wende, H.

doi:10.1103/PhysRevB.101.064415

Influence of hydrogenation on the vibrational density of states of magnetocaloric $LaFe_{11.4} Si_{1.6} H_{1.6}$

Journal Article · Tue Feb 18 00:00:00 EST 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.101.064415· OSTI ID:1614769

^[1]; ^[1]; Keune, W. ^[1]; ^[1]; ^[1]; ^[1]; ^[1]; Brabänder, V. ^[2]; ^[2]; ^[2]; ^[2]; ^[3]; ^[3]; ^[3]; Giacobbe, C. ^[4]; ^[2]; ^[1]

Univ. of Duisburg-Essen (Germany)
TU Darmstadt (Germany)
Argonne National Lab. (ANL), Lemont, IL (United States)
European Synchrotron Radiation Facility (ESRF), Grenoble (France)

We report on the impact of magnetoelastic coupling on the magnetocaloric properties of LaFe_11.4Si_1.6H_1.6 in terms of the vibrational (phonon) density of states (VDOS), which we determined with ⁵⁷Fe nuclear resonant inelastic x-ray scattering (NRIXS) measurements and with density functional theory (DFT) based first-principles calculations in the ferromagnetic (FM) low-temperature and paramagnetic (PM) high-temperature phase. In experiments and calculations, we observe pronounced differences in the shape of the Fe-partial VDOS between nonhydrogenated and hydrogenated samples. Furthermore, this shows that hydrogen not only shifts the temperature of the first-order phase transition, but also affects the elastic response of the Fe subsystem significantly. In turn, the anomalous redshift of the Fe VDOS, observed by going to the low-volume PM phase, survives hydrogenation. As a consequence, the change in the Fe-specific vibrational entropy ΔS_lat across the phase transition has the same sign as the magnetic and electronic contribution. DFT calculations show that the same mechanism, which is a consequence of the itinerant electron metamagnetism associated with the Fe subsystem, is effective in both the hydrogenated and the hydrogen-free compounds. Although reduced by 50% as compared to the hydrogen-free system, the measured change ΔS_lat of 3.2 ± 1.9)J/ kg K across the FM-to-PM transition contributes with ~35 % significantly and cooperatively to the total isothermal entropy change ΔS_iso. Hydrogenation is observed to induce an overall blueshift of the Fe VDOS with respect to the H-free compound; this effect, together with the enhanced Debye temperature observed, is a fingerprint of the hardening of the Fe sublattice by hydrogen incorporation. In addition, the mean Debye velocity of sound of LaFe_11.4Si_1.6H_1.6 was determined from the NRIXS and the DFT data.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: Deutsche Forschungsgemeinschaft (DFG); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1614769

Alternate ID(s):: OSTI ID: 1600071

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 6 Vol. 101; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Influence of hydrogenation on the vibrational density of states of magnetocaloric $LaFe_{11.4} Si_{1.6} H_{1.6}$