scholarly journals Molecular dynamics simulations of the lattice thermal conductivity of thermoelectric material CuInTe 2

2017 ◽  
Vol 381 (18) ◽  
pp. 1611-1614 ◽  
Author(s):  
J. Wei ◽  
H.J. Liu ◽  
L. Cheng ◽  
J. Zhang ◽  
P.H. Jiang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Thermoelectric Material ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulations

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.

scholarly journals Effect of vacancy concentration on the lattice thermal conductivity of CH3NH3PbI3: a molecular dynamics study

RSC Advances ◽  
2021 ◽  
Vol 11 (54) ◽  
pp. 34015-34023
Author(s):  
Song-Nam Hong ◽  
Chol-Jun Yu ◽  
Un-Gi Jong ◽  
Song-Hyok Choe ◽  
Yun-Hyok Kye
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Lattice Thermal Conductivity ◽  
Vacancy Concentration ◽  
Dynamics Simulations

Molecular dynamics simulations with the MYP force field were performed to determine the thermal conductivity of perfect and defective bulk MAPbI3. Thermal conductivity was found to decrease overall as the vacancy concentration increased.

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