Integration of Molecular Dynamics Simulations and Boltzmann Transport Equation in Phonon Thermal Conductivity Analysis

2003 ◽  
Author(s):  
A. J. H. McGaughey ◽  
M. Kaviany ◽  
J. D. Chung
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Transport Equation ◽  
Molecular Dynamics Simulations ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Phonon Thermal Conductivity ◽  
Dynamics Simulations

Multiscale Simulations of Thermoelectric Properties of PBTE

2008 ◽  
Author(s):  
Bo Qiu ◽  
Hua Bao ◽  
Xiulin Ruan
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermoelectric Properties ◽  
Transport Coefficients ◽  
Multiscale Simulation ◽  
Full Potential ◽  
Boltzmann Transport ◽  
Pair Potentials ◽  
Dynamics Simulations

In this paper, thermoelectric properties of bulk PbTe are calculated using first principles calculations and molecular dynamics simulations. The Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is first employed to calculate the PbTe band structure. The transport coefficients (Seebeck coefficient, electrical conductivity, and electron thermal conductivity) are then computed using Boltzmann transport equation (BTE) under the constant relaxation time approximation. Interatomic pair potentials in the Buckingham form are also derived using ab initio effective charges and total energy data. The effective interatomic pair potentials give excellent results on equilibrium lattice parameters and elastic constants for PbTe. The lattice thermal conductivity of PbTe is then calculated using molecular dynamics simulations with the Green-Kubo method. In the end, the figure of merit of PbTe is computed revealing the thermoelectric capability of this material, and the multiscale simulation approach is shown to have the potential to identify novel thermoelectric materials.

Thermal Conductivity of Silicon Thin Films Predicted by Molecular Dynamics Simulations and Theoretical Calculation

2011 ◽  
Vol 55-57 ◽  
pp. 1152-1155 ◽  
Author(s):  
Xing Li Zhang ◽  
Zhao Wei Sun
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Boltzmann Transport Equation ◽  
Phonon Transport ◽  
Dynamics Simulation ◽  
Boltzmann Transport ◽  
Silicon Thin Films ◽  
Simulation Results ◽  
Dynamics Simulations ◽  
Good Agreement

Molecular, dynamics simulation and the Boltzmann transport equation are used respectively to analyze the phonon transport in Si thin film. The MD result is in good agreement with the theoretical analysis values. The results show that the calculated thermal conductivity decreases almost linearly as the film thickness reduced and is almost independent of the temperature at the nanoscale. It was observed from the simulation results that there exists the obvious size effect on the thermal conductivity.

scholarly journals Phonon thermal conductivity reduction in silicene nanotubes with isotope substitution

RSC Advances ◽  
2020 ◽  
Vol 10 (18) ◽  
pp. 10752-10757 ◽  
Author(s):  
Xiaodong Yu ◽  
Haipeng Li ◽  
Jiasheng Zhou
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Phonon Thermal Conductivity ◽  
Isotope Substitution ◽  
Doping Effects ◽  
Dynamics Simulations

Here we investigate the isotopic doping effects on phonon thermal conductivity of silicene nanotubes by employing molecular dynamics simulations

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