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Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations

Kim, D. S. and Hellman, O. and Shulumba, N. and Saunders, C. N. and Lin, J. Y. Y. and Smith, H. L. and Herriman, J. E. and Niedziela, J. L. and Abernathy, D. L. and Li, C. W. and Fultz, B. (2020) Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations. Physical Review B, 102 (17). Art. No. 174311. ISSN 2469-9950.

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Inelastic neutron scattering on a single crystal of silicon was performed at temperatures from 100 to 1500 K. These experimental data were reduced to obtain phonon spectral intensity at all wave vectors →Q and frequencies ω in the first Brillouin zone. Thermal broadenings of the phonon peaks were obtained by fitting and by calculating with an iterative ab initio method that uses thermal atom displacements on an ensemble of superlattices. Agreement between the calculated and experimental broadenings was good, with possible discrepancies at the highest temperatures. Distributions of phonon widths versus phonon energy had similar shapes for computation and experiment. These distributions grew with temperature but maintained similar shapes. Parameters from the ab initio calculations were used to obtain the thermal conductivity from the Boltzmann transport equation, which was in good agreement with experimental data. Despite the high group velocities of longitudinal acoustic phonons, their shorter lifetimes reduced their contribution to the thermal conductivity, which was dominated by transverse acoustic modes.

Item Type:Article
Related URLs:
URLURL TypeDescription
Kim, D. S.0000-0002-5707-2609
Hellman, O.0000-0002-3453-2975
Shulumba, N.0000-0002-2374-7487
Saunders, C. N.0000-0001-7973-3722
Lin, J. Y. Y.0000-0001-9233-0100
Herriman, J. E.0000-0003-4769-1403
Niedziela, J. L.0000-0002-2990-923X
Abernathy, D. L.0000-0002-3533-003X
Li, C. W.0000-0002-0758-5334
Fultz, B.0000-0002-6364-8782
Additional Information:© 2020 American Physical Society. Received 16 June 2020; revised 8 October 2020; accepted 27 October 2020; published 16 November 2020. Research at Oak Ridge National Laboratory's SNS was sponsored by the Scientific User Facilities Division, BES, DOE. This work used resources from NERSC, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. Support from Swedish Research Council (VR) Program No. 637-2013-7296 is also gratefully acknowledged. Supercomputer resources were provided by the Swedish National Infrastructure for Computing (SNIC). This work was supported by the DOE Office of Science, BES, under Contract No. DE-FG02-03ER46055.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC02-05CH11231
Swedish Research Council637-2013-7296
Department of Energy (DOE)DE-FG02-03ER46055
Issue or Number:17
Record Number:CaltechAUTHORS:20201117-105350111
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:106700
Deposited By: Tony Diaz
Deposited On:17 Nov 2020 19:23
Last Modified:17 Nov 2020 19:23

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