skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Moment-Volume Coupling in La(Fe 1-xSi x) 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-xSix) 13 by means of first-principles calculations combined with the fixed-spin moment approach. Here, 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. Finally, 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:
ORCiD logo [1];  [1];  [1];  [1];  [2];  [3];  [3];  [3];  [3];  [4];  [1]
  1. Univ. of Duisburg-Essen,Duisburg (Germany). Faculty of Physics and Center for Nanointegration (CENIDE)
  2. Leibniz Inst. for Solid State and Materials Research (IFW), Dresden (Germany)
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  4. Technische Univ. Darmstadt (Germany). Materials Science Division
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
German Research Foundation (DFG); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1465142
Alternate Identifier(s):
OSTI ID: 1413836
Grant/Contract Number:  
AC02-06CH11357; AC02-05CH11231
Resource Type:
Journal Article: 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. 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, and Wende, Heiko. Mon . "Moment-Volume Coupling in La(Fe1-xSix)13". United States. doi:10.1002/pssb.201700465.
@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(Fe1-xSix)13 by means of first-principles calculations combined with the fixed-spin moment approach. Here, 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. Finally, 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}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on December 18, 2018
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Recent developments in magnetocaloric materials
journal, May 2005

  • Gschneidner, K. A.; Pecharsky, V. K.; Tsokol, A. O.
  • Reports on Progress in Physics, Vol. 68, Issue 6, p. 1479-1539
  • DOI: 10.1088/0034-4885/68/6/R04

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Giant Magnetocaloric Effect in Gd5(Si2Ge2)
journal, June 1997