Molecular-Dynamics Simulation of Lattice Thermal Conductivity in Pb1-xSnxTe and Pb1-xGexTe at High Temperature

2006 ◽  
Vol 75 (6) ◽  
pp. 064601 ◽  
Author(s):  
T. Chonan ◽  
S. Katayama
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation

Study of lattice thermal conductivity of tungsten containing bubbles by molecular dynamics simulation

2020 ◽  
Vol 161 ◽  
pp. 112004
Author(s):  
Hongyu Zhang ◽  
Jizhong Sun ◽  
Yingmin Wang ◽  
Thomas Stirner ◽  
Ali Y. Hamid ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation

Phonon Thermal Conductivity of the Cubic and Monoclinic Phases of Zirconia by Molecular Dynamics Simulation

2020 ◽  
Vol 843 ◽  
pp. 110-115
Author(s):  
Leila Momenzadeh ◽  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation ◽  
Heat Current ◽  
Phonon Thermal Conductivity ◽  
Low Thermal Conductivity ◽  
Two Phases

Zirconia has a number of remarkable properties, including a very low thermal conductivity. In this research, the phonon thermal conductivity of two phases (cubic and monoclinic) of zirconia (ZrO2) are calculated. For this purpose, an equilibrium molecular dynamics simulation employing the Green-Kubo formalism is used. The results are presented in detail over a wide temperature range, from 100 K to 2400 K and 100 K to 1400 K for the above-mentioned structures, respectively, with a 100K temperature step. The temperature dependence of the equilibrium atomic volume demonstrated a reasonable agreement with the experimental data. Moreover, the lattice thermal conductivity was calculated by analysing the heat current autocorrelation function. The results showed that zirconia has a low thermal conductivity that is dependent on the temperature. It was also shown that the lattice thermal conductivity of the two phases of zirconia can be decomposed into three contributions due to the acoustic shortrange and long-range phonon and optical phonon modes. Finally, the results from this research are compared with the available experimental data.

Lattice thermal conductivity of monolayer AsP from first-principles molecular dynamics

2018 ◽  
Vol 20 (20) ◽  
pp. 14024-14030 ◽  
Author(s):  
Yajing Sun ◽  
Zhigang Shuai ◽  
Dong Wang
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation ◽  
Black Phosphorene ◽  
First Principles Molecular Dynamics

Our first-principles molecular dynamics simulation demonstrates that puckered AsP monolayer has reduced thermal conductivity and increased anisotropy as compared to black phosphorene.

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