Lattice Thermal Conductivity Calculation of Sb2Te3 using Molecular Dynamics Simulations

We study lattice thermal conductivity of Sb 2 Te 3 using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and exp...

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Bibliographic Details
Published in:Journal of the Korean Physical Society 2018, 73(10), , pp.1541-1545
Main Authors: Jeong, Inki, Yoon, Young-Gui
Format: Article
Language:English
Subjects:
Antimony telluride
Bismuth tellurides
Conductivity
Elastic anisotropy
Elastic properties
First principles
Heat conductivity
Heat transfer
Mathematical analysis
Mathematical and Computational Physics
Molecular dynamics
Particle and Nuclear Physics
Physics
Physics and Astronomy
Simulation
Theoretical
Thermal conductivity
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Summary:We study lattice thermal conductivity of Sb 2 Te 3 using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and experimental data. Our calculated lattice thermal conductivities of Sb 2 Te 3 decrease with temperature from 150 K to 500 K. The in-plane lattice thermal conductivity of Sb 2 Te 3 is higher than cross-plane lattice thermal conductivity of Sb 2 Te 3 , as in the case of Bi2Te3, which is consistent with the anisotropy of the elastic constants.
ISSN:0374-4884
1976-8524
DOI:10.3938/jkps.73.1541