A Caltech Library Service

Temperature dependence of phonons in Pd_3Fe through the Curie temperature

Yang, F. C. and Hellman, O. and Lucas, M. S. and Smith, H. L. and Saunders, C. N. and Xiao, Yuming and Chow, Paul and Fultz, B. (2018) Temperature dependence of phonons in Pd_3Fe through the Curie temperature. Physical Review B, 98 (2). Art. No. 024301. ISSN 2469-9950.

[img] PDF - Published Version
See Usage Policy.

[img] PDF (Supplemental Material provides additional x-ray diffraction and Mssbauer measurements that validate our results, but were not essential for the main text. The Supplemental Material also shows auxiliary physical quantities obtained from the reduction of ou) - Supplemental Material
See Usage Policy.


Use this Persistent URL to link to this item:


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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Yang, F. C.0000-0002-5615-5170
Hellman, O.0000-0002-3453-2975
Saunders, C. N.0000-0001-7973-3722
Fultz, B.0000-0002-6364-8782
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.
Funding AgencyGrant Number
Department of Energy (DOE)DE-NA-0002006
Department of Energy (DOE)DE-AC02-05CH11231
Department of Energy (DOE)DE-NA0001974
Department of Energy (DOE)DE-AC02-06CH11357
Issue or Number:2
Record Number:CaltechAUTHORS:20180703-112951439
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:87537
Deposited By: George Porter
Deposited On:06 Jul 2018 18:22
Last Modified:16 Mar 2020 18:46

Repository Staff Only: item control page