Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials

2009 ◽  
Vol 80 (16) ◽  
Author(s):  
Bo Qiu ◽  
Xiulin Ruan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bismuth Telluride ◽  
Lattice Thermal Conductivity ◽  
Interatomic Potentials ◽  
Dynamics Simulations

Molecular Dynamics Simulations of the Thermal Conductivity of Bismuth Telluride Using Two-Body Interatomic Potentials

2009 ◽  
Author(s):  
Bo Qiu ◽  
Xiulin Ruan
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Bismuth Telluride ◽  
Morse Potential ◽  
Energy Surface ◽  
Interatomic Potentials ◽  
Potential Form ◽  
Dynamics Simulations

Two-body interatomic potentials in the Morse potential form have been developed for bismuth telluride, and the potentials are used in molecular dynamics (MD) simulations to predict the thermal conductivity. The density functional theory with local density approximations is first used to calculate the total energies for many artificially distorted Bi2Te3 configurations to produce the energy surface. Then by fitting to this energy surface and other experimental data, the Morse potential form is parameterized. The fitted empirical interatomic potentials are shown to reproduce the elastic and phonon data well. Molecular dynamics simulations are then performed to predict the thermal conductivity of bulk Bi2Te3 at different temperatures, and the results agree with experimental data well.

Nanowires with dislocations for ultralow lattice thermal conductivity

2016 ◽  
Vol 18 (15) ◽  
pp. 9888-9892 ◽  
Author(s):  
Jihong Al-Ghalith ◽  
Yuxiang Ni ◽  
Traian Dumitrică
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermoelectric Materials ◽  
Lattice Thermal Conductivity ◽  
Screw Dislocations ◽  
Dynamics Simulations

Molecular dynamics simulations predict that screw dislocations lower the thermal conductivity of thermoelectric materials.

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