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Title: Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles

Abstract

Using first principles, we calculate the lattice thermal conductivity of Bi, Sb, and Bi-Sb alloys, which are of great importance for thermoelectric and thermomagnetic cooling applications. Our calculation reveals that the ninth-neighbor harmonic and anharmonic force constants are significant; accordingly, they largely affect the lattice thermal conductivity. Several features of the thermal transport in these materials are studied: (1) the relative contributions from phonons and electrons to the total thermal conductivity as a function of temperature are estimated by comparing the calculated lattice thermal conductivity to the measured total thermal conductivity, (2) the anisotropy of the lattice thermal conductivity is calculated and compared to that of the electronic contribution in Bi, and (3) the phonon mean free path distributions, which are useful for developing nanostructures to reduce the lattice thermal conductivity, are calculated. In conclusion, the phonon mean free paths are found to range from 10 to 100 nm for Bi at 100 K.

Authors:
 [1];  [2];  [1];  [1];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  2. Rutgers Univ., New Brunswick, NJ (United States); Rutgers Univ., Piscataway, NJ (United States)
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1505745
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 89; Journal Issue: 8; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Lee, Sangyeop, Esfarjani, Keivan, Mendoza, Jonathan, Dresselhaus, Mildred S., and Chen, Gang. Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles. United States: N. p., 2014. Web. doi:10.1103/physrevb.89.085206.
Lee, Sangyeop, Esfarjani, Keivan, Mendoza, Jonathan, Dresselhaus, Mildred S., & Chen, Gang. Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles. United States. doi:10.1103/physrevb.89.085206.
Lee, Sangyeop, Esfarjani, Keivan, Mendoza, Jonathan, Dresselhaus, Mildred S., and Chen, Gang. Tue . "Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles". United States. doi:10.1103/physrevb.89.085206. https://www.osti.gov/servlets/purl/1505745.
@article{osti_1505745,
title = {Lattice thermal conductivity of Bi, Sb, and Bi-Sb alloy from first principles},
author = {Lee, Sangyeop and Esfarjani, Keivan and Mendoza, Jonathan and Dresselhaus, Mildred S. and Chen, Gang},
abstractNote = {Using first principles, we calculate the lattice thermal conductivity of Bi, Sb, and Bi-Sb alloys, which are of great importance for thermoelectric and thermomagnetic cooling applications. Our calculation reveals that the ninth-neighbor harmonic and anharmonic force constants are significant; accordingly, they largely affect the lattice thermal conductivity. Several features of the thermal transport in these materials are studied: (1) the relative contributions from phonons and electrons to the total thermal conductivity as a function of temperature are estimated by comparing the calculated lattice thermal conductivity to the measured total thermal conductivity, (2) the anisotropy of the lattice thermal conductivity is calculated and compared to that of the electronic contribution in Bi, and (3) the phonon mean free path distributions, which are useful for developing nanostructures to reduce the lattice thermal conductivity, are calculated. In conclusion, the phonon mean free paths are found to range from 10 to 100 nm for Bi at 100 K.},
doi = {10.1103/physrevb.89.085206},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 8,
volume = 89,
place = {United States},
year = {2014},
month = {2}
}

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Cited by: 31 works
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Works referenced in this record:

High-performance bulk thermoelectrics with all-scale hierarchical architectures
journal, September 2012

  • Biswas, Kanishka; He, Jiaqing; Blum, Ivan D.
  • Nature, Vol. 489, Issue 7416, p. 414-418
  • DOI: 10.1038/nature11439

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008