Volume 102, Number 4, May 2013
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|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
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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