Temperature dependence of phonons in Pd_3Fe through the Curie temperature
Abstract
Iron phonon partial densities of states of Pd_3^(57)Fe were measured from room temperature through the Curie transition at 500 K using nuclear resonant inelastic x-ray scattering. The experimental results were compared to ab initio spin-polarized calculations that model the finite-temperature thermodynamic properties of L1_2-ordered Pd_3Fe with stochastically generated atomic displacements, coupled with magnetic special quasirandom structures of noncollinear magnetic moments. The scattering measurements and first-principles calculations show that the Fe partial vibrational entropy is close to what is predicted by the quasiharmonic approximation owing to a cancellation of effects. Anharmonicity and a magnon-phonon interaction approximately cancel a ferromagnetic optical phonon stiffening.
Additional Information
© 2018 American Physical Society. (Received 13 November 2017; revised manuscript received 23 May 2018; published 3 July 2018) This work was supported by the Department of Energy (DOE) through the Capital/DOE Alliance Center, funded by the Department of Energy/National Nuclear Security Administration under Grant No. DE-NA-0002006. The calculations performed herein were made possible by resources of the National Energy Research Scientific Computing Center, a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231. Portions of this work were performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT operations are supported by DOE-NNSA under Award No. DE-NA0001974, with partial instrumentation funding by NSF. The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357.Attached Files
Published - PhysRevB.98.024301.pdf
Supplemental Material - Yang_Pd3Fe_PRB_Supplemental.pdf
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Additional details
- Eprint ID
- 87537
- Resolver ID
- CaltechAUTHORS:20180703-112951439
- DE-NA-0002006
- Department of Energy (DOE)
- DE-AC02-05CH11231
- Department of Energy (DOE)
- DE-NA0001974
- Department of Energy (DOE)
- DE-AC02-06CH11357
- Department of Energy (DOE)
- Created
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2018-07-06Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field