Issue |
EPL
Volume 102, Number 4, May 2013
|
|
---|---|---|
Article Number | 46002 | |
Number of page(s) | 5 | |
Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
DOI | https://doi.org/10.1209/0295-5075/102/46002 | |
Published online | 12 June 2013 |
Importance of local force fields on lattice thermal conductivity reduction in PbTe1−xSex alloys
1 Department of Mechanical Engineering, The University of Tokyo - Hongo Bunkyo-ku, Tokyo, 113-8656, Japan
2 Department of Mechanical and Aerospace Engineering, Rutgers University - 98 Brett Road, Piscataway, NJ 08854-8058, USA
3 Japan Science and Technology Agency, PRESTO - 4-1-8 Honcho, Kawaguchi, Saitama, 332-0012, Japan
(a) shiomi@photon.t.u-tokyo.ac.jp
Received: 31 March 2013
Accepted: 1 May 2013
Lattice thermal conductivity of PbTe1−xSex alloyed crystals has been calculated by molecular-dynamics simulations with anharmonic interatomic force constants (a-IFCs) obtained from first principles. The a-IFCs of pure PbTe and PbSe were calculated by the real-space displacement method with care of the stability for molecular-dynamics simulations. An empirical mixing rule of a-IFCs has been developed to account for both mass and local force-field differences in alloys. The obtained alloy-fraction dependence of lattice thermal conductivity reduction agrees well with the experiments. The comparative study shows that the local force-field difference significantly impacts the lattice thermal conductivity.
PACS: 66.70.Df – Metals, alloys, and semiconductors / 31.15.xv – Molecular dynamics and other numerical methods / 63.20.D- – Phonon states and bands, normal modes, and phonon dispersion
© EPLA, 2013
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