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

Abstract

In this paper, 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 $$\overset{→}{Q}$$ 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.

Authors:
 [1];  [1];  [1];  [1]; ORCiD logo [2];  [3];  [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [4];  [1]
+ Show Author Affiliations
  1. California Institute of Technology (CalTech), Pasadena, CA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Swarthmore College, Swarthmore, PA (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of California, Riverside, CA (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Swedish Research Council (VR)
OSTI Identifier:
1720246
Grant/Contract Number:  
AC05-00OR22725; AC02-05CH11231; FG02-03ER46055; 637-2013-7296
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 102; Journal Issue: 17; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Kim, Dennis S., Hellman, O., Shulumba, N., Saunders, Claire N., Lin, Jiao Y. Y., Smith, Hillary L., Herriman, J. E., Niedziela, Jennifer L., Abernathy, Douglas L., Li, Chen W., and Fultz, B.. Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations. United States: N. p., 2020. Web. https://doi.org/10.1103/physrevb.102.174311.
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Kim, Dennis S., Hellman, O., Shulumba, N., Saunders, Claire N., Lin, Jiao Y. Y., Smith, Hillary L., Herriman, J. E., Niedziela, Jennifer L., Abernathy, Douglas L., Li, Chen W., & Fultz, B.. Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations. United States. https://doi.org/10.1103/physrevb.102.174311
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Kim, Dennis S., Hellman, O., Shulumba, N., Saunders, Claire N., Lin, Jiao Y. Y., Smith, Hillary L., Herriman, J. E., Niedziela, Jennifer L., Abernathy, Douglas L., Li, Chen W., and Fultz, B.. Mon . "Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations". United States. https://doi.org/10.1103/physrevb.102.174311. https://www.osti.gov/servlets/purl/1720246.
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@article{osti_1720246,
title = {Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations},
author = {Kim, Dennis S. and Hellman, O. and Shulumba, N. and Saunders, Claire N. and Lin, Jiao Y. Y. and Smith, Hillary L. and Herriman, J. E. and Niedziela, Jennifer L. and Abernathy, Douglas L. and Li, Chen W. and Fultz, B.},
abstractNote = {In this paper, 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 $\overset{→}{Q}$ 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.},
doi = {10.1103/physrevb.102.174311},
journal = {Physical Review B},
number = 17,
volume = 102,
place = {United States},
year = {2020},
month = {11}
}
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