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Partial phonon densities of states of 57Fe in Fe-Cr: Analysis by a local-order cluster expansion

Lucas, Matthew S. and Papandrew, A. and Fultz, B. and Hu, Michael Y. (2007) Partial phonon densities of states of 57Fe in Fe-Cr: Analysis by a local-order cluster expansion. Physical Review B, 75 (5). Art. No. 054307. ISSN 1098-0121. doi:10.1103/PhysRevB.75.054307.

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Nuclear resonant inelastic x-ray scattering spectra were measured for 57Fe in disordered body-centered-cubic alloys of Fe-Cr. Partial phonon density of states (DOS) curves were obtained from these data. These results, in conjunction with the results of Ruckert et al. [Hyperfine Interact. 126, 363 (2000)] on Fe-Cr thin-film multilayers and alloys, were analyzed with a local-order cluster expansion method. Interaction partial phonon DOS functions for the different short-range correlation functions were obtained from the disordered alloys. These interaction DOS functions were used in reconstructing the 57Fe partial DOS curves measured by Ruckert et al. on a set of thin-film multilayer samples of 57Fe/56Fe/Cr. The method worked well using terms up to a combined first- and second-nearest-neighbor triangle cluster, which were obtained reliably from the disordered alloys. The limitations of a basis set of correlation functions from disordered alloys are discussed but shown to be acceptable for the chemical trends of phonons in the Fe-Cr system.

Item Type:Article
Related URLs:
URLURL TypeDescription
Fultz, B.0000-0002-6364-8782
Hu, Michael Y.0000-0002-3718-7169
Additional Information:© 2007 The American Physical Society. (Received 4 November 2006; published 28 February 2007) We thank Tomas Hernandez for help with the laboratory work and Axel van de Walle for helpful discussions. This work was supported by the Department of Energy through the Basic Energy Sciences Grant No. DE-FG02-03ER46055. This work was performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. Use of the HPCAT facility was supported by DOE-BES, DOENNSA (CDAC), NSF, DOD TACOM, and the W. M. Keck Foundation. Use of the APS was supported by DOE-BES, under Contract No. W-31-109-ENG-38.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-03ER46055
Department of Energy (DOE) National Nuclear Security AdministrationUNSPECIFIED
Department of Defense-TACOMUNSPECIFIED
W. M. Keck FoundationUNSPECIFIED
Department of Energy (DOE)W-31-109-ENG-38
Subject Keywords:phonons; metal clusters; X-ray scattering; multilayers; metallic thin films; iron alloys; chromium alloys
Issue or Number:5
Record Number:CaltechAUTHORS:LUCprb07
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:7536
Deposited By: Archive Administrator
Deposited On:02 Mar 2007
Last Modified:08 Nov 2021 20:43

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