Molecular Dynamics Prediction of the Thermal Conductivity of Si/Ge Superlattices

2007 ◽  
Author(s):  
E. S. Landry ◽  
A. J. H. McGaughey ◽  
M. I. Hussein
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Direct Method ◽  
Proper Selection ◽  
Dynamics Simulations ◽  
Weber Potential ◽  
Selection Of ◽  
Non Equilibrium

Molecular dynamics simulations and the non-equilibrium direct method are used to predict the thermal conductivity of a Si/Ge superlattice modeled by the Stillinger-Weber potential at a temperature of 300 K. We focus on the methodology of making the thermal conductivity prediction (limited effort has been made to model Si/Ge nanocomposites in the literature) and find that proper selection of the size and composition of the thermal reservoirs is important.

Molecular Dynamics Prediction of the Thermal Conductivity of Si/Si1−xGex Superlattices

2007 ◽  
Author(s):  
E. S. Landry ◽  
A. J. H. McGaughey ◽  
M. I. Hussein
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Design Space ◽  
Direct Method ◽  
Preliminary Results ◽  
Dynamics Simulations ◽  
Weber Potential ◽  
Non Equilibrium

Molecular dynamics simulations and the non-equilibrium direct method are used to predict the effective cross-plane thermal conductivity of Si/Si1−xGex superlattices modeled by the Stillinger-Weber potential. The experimentally observed thermal conductivity design space and the methodology of making the thermal conductivity prediction with the direct method are reviewed. Preliminary results for the thermal conductivity prediction of a Si/Si0.7Ge0.3 at a temperature of 500 K are discussed.

Thermal conductivity and interfacial Thermal Resistance Behavior for the Polyaniline (C3N)– boron carbide (BC3) Heterostructure

2021 ◽  
Author(s):  
Arian Mayelifartash ◽  
Mohammad Ali Abdol ◽  
Sadegh Sadeghzadeh
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Boron Carbide ◽  
Molecular Dynamics Simulations ◽  
Thermal Conductance ◽  
Interfacial Thermal Resistance ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Non Equilibrium

In this paper, by employing non-equilibrium molecular dynamics simulations (NEMD), the thermal conductance of hybrid formed by polyaniline (C3N) and boron carbide (BC3) in both armchair and zigzag configurations has...

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