Thermal conductivity of regularly spaced amorphous/crystalline silicon superlattices. A molecular dynamics study

2013 ◽  
Vol 1543 ◽  
pp. 71-79 ◽  
Author(s):  
Konstantinos TERMENTZIDIS ◽  
Arthur FRANCE-LANORD ◽  
Etienne BLANDRE ◽  
Tristan ALBARET ◽  
Samy MERABIA ◽  
...  
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Transport ◽  
Crystalline Silicon ◽  
Vibrational Modes

ABSTRACTThe thermal transport in amorphous/crystalline silicon superlattices with means of molecular dynamics is presented in the current study. The procedure used to build such structures is discussed. Then, thermal conductivity of various samples is studied as a function of the periodicity of regular superlattices and of the applied temperature. Preliminarily results show that for regular amorphous/crystalline superlattices, the amorphous regions control the heat transfer within the structures. Secondly, in the studied cases thermal conductivity weakly varies with the temperature. This, points out the presence of a majority of non-propagating vibrational modes in such systems.

scholarly journals Thermal Transport in Graphene Oxide Films: Theoretical Analysis and Molecular Dynamics Simulation

Nanomaterials ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 285 ◽  
Author(s):  
Yi Yang ◽  
Dan Zhong ◽  
Yilun Liu ◽  
Donghui Meng ◽  
Lina Wang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Molecular Dynamics Simulation ◽  
Thermal Transport ◽  
Oxide Films ◽  
Vacancy Defect ◽  
Transport Processes ◽  
Dynamics Simulation ◽  
Great Promise

As a derivative material of graphene, graphene oxide films hold great promise in thermal management devices. Based on the theory of Fourier formula, we deduce the analytical formula of the thermal conductivity of graphene oxide films. The interlaminar thermal property of graphene oxide films is studied using molecular dynamics simulation. The effect of vacancy defect on the thermal conductance of the interface is considered. The interfacial heat transfer efficiency of graphene oxide films strengthens with the increasing ratio of the vacancy defect. Based on the theoretical model and simulation results, we put forward an optimization model of the graphene oxide film. The optimal structure has the minimum overlap length and the maximum thermal conductivity. An estimated optimal overlap length for the GO (graphene-oxide) films with degree of oxidation 10% and density of vacancy defect 2% is 0.33 μm. Our results can provide effective guidance to the rationally designed defective microstructures on engineering thermal transport processes.

Molecular dynamics study of interfacial thermal transport between silicene and substrates

2015 ◽  
Vol 17 (37) ◽  
pp. 23704-23710 ◽  
Author(s):  
Jingchao Zhang ◽  
Yang Hong ◽  
Zhen Tong ◽  
Zhihuai Xiao ◽  
Hua Bao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Amorphous Silicon ◽  
Thermal Transport ◽  
Crystalline Silicon ◽  
Interfacial Thermal Resistance ◽  
Transient Heating ◽  
Multiple Substrates ◽  
First Time

For the first time, the interfacial thermal resistance between silicene and multiple substrates,i.e., crystalline silicon and silica, amorphous silicon and silica are calculated using a transient heating molecular dynamics technique.

Structure, Mechanical Properties, and Thermal Transport in Microporous Silicon Nitride Via Parallel Molecular Dynamics

1995 ◽  
Vol 408 ◽  
Author(s):  
Andrey Omeltchenko ◽  
Aiichiro Nakano ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Mechanical Properties ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Nitride ◽  
Elastic Constants ◽  
Thermal Transport ◽  
Entire System ◽  
Amorphous Silicon Nitride ◽  
Parallel Molecular Dynamics ◽  
Dynamics Simulations

AbstractMolecular dynamics simulations are performed to investigate structure, mechanical properties, and thermal transport in amorphous silicon nitride under uniform dilation. As the density is lowered, we observe the formation of pores below ρ = 2.6 g/cc and at 2.0 g/cc the largest pore percolates through the entire system. Effects of porosity on elastic constants, phonons and thermal conductivity are investigated. Thermal conductivity and Young's modulus are found to scale as ρ1.5 and ρ3.6, respectively.

Study of the thermal conductivity of a metal-coated multi-walled carbon nanotube using molecular dynamics atomistic simulations

MRS Advances ◽  
2019 ◽  
Vol 4 (08) ◽  
pp. 507-513 ◽  
Author(s):  
Dinesh Bommidi ◽  
Ravindra Sunil Dhumal ◽  
Iman Salehinia
Keyword(s):  
Heat Transfer ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Phonon Scattering ◽  
Metal Coating ◽  
Atomistic Simulations ◽  
Multi Walled Carbon Nanotube

ABSTRACTThermal conductivity of a nickel-coated tri-wall carbon nanotube was studied using molecular dynamics where both the phonon and electron contributions were considered. Simulations predicted a significant effect of the metal coating on the thermal conductivity, i.e. 50% decrease for 1.2 nm of Ni coating. However, the decreasing rate of the thermal conductivity is minuscule for the metal thicker than 1.6 nm. The smaller thermal conductivity of the metal coating, phonon scattering at the interface, and less impacted heat transfer on the inner tubes of the carbon nanotube rationalized the observed trends.

Computational Nanomechanics and Thermal Transport in Nanotubes and Nanowires

2008 ◽  
Vol 8 (7) ◽  
pp. 3628-3651
Author(s):  
Deepak Srivastava ◽  
Maxim A. Makeev ◽  
Madhu Menon ◽  
Mohamed Osman
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Silicon Carbide ◽  
Silicon Nanowires ◽  
Thermal Transport ◽  
Elastic Moduli ◽  
Silicon Nanowire ◽  
Vibrational Modes ◽  
Nanomechanical Properties ◽  
External Stresses

Representative results of computer simulation and/or modeling studies of the nanomechanical and thermal transport properties of an individual carbon nanotube, silicon nanowire, and silicon carbide nanowire systems have been reviewed and compared with available experimental observations. The investigated nanomechanical properties include different elastic moduli of carbon nanotubes, silicon nanowires, and silicon carbide nanowires, all obtained within their elastic limits. Moreover, atomistic mechanisms of elastic to plastic transition under external stresses and yielding of carbon nanotubes under experimentally feasible temperature and strain rate conditions are discussed in detail. The simulation and/or modeling results on thermal properties, presented in this work, include vibrational modes, thermal conductivity and heat pulse transport through single carbon nanotubes, and thermal conductivity of silicon nanowires.

scholarly journals Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study

2018 ◽  
Vol 20 (7) ◽  
pp. 5159-5172 ◽  
Author(s):  
Konstantinos Termentzidis ◽  
Mykola Isaiev ◽  
Anastasiia Salnikova ◽  
Imad Belabbas ◽  
David Lacroix ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transport Properties ◽  
Thermal Transport ◽  
Thermal Transport Properties ◽  
Bulk Gan ◽  
Dynamics Simulations ◽  
Edge Dislocations

The thermal transport properties of nanowires and bulk GaN in the presence of different dislocations using molecular dynamics simulations are reported.

Thermal Transport in Few-Quintuple Bi2Te3 Thin Films and Nanoribbons

2011 ◽  
Author(s):  
Bo Qiu ◽  
Xiulin Ruan
Keyword(s):  
Thin Films ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Thermal Transport ◽  
Room Temperature ◽  
Phonon Scattering ◽  
Md Simulations ◽  
Boundary Scattering ◽  
Nanoporous Films

In this work, thermal conductivity of perfect and nanoporous few-quintuple Bi2Te3 thin films as well as nanoribbons with perfect and zig-zag edges is investigated using molecular dynamics (MD) simulations with Green-Kubo method. We find minimum thermal conductivity of perfect Bi2Te3 thin films with three quintuple layers (QLs) at room temperature, and we believe it originates from the interplay between inter-quintuple coupling and phonon boundary scattering. Nanoporous films and nanoribbons are studied for additional phonon scattering channels in suppressing thermal conductivity. With 5% porosity in Bi2Te3 thin films, the thermal conductivity is found to decrease by a factor of 4–6, depending on temperature, comparing to perfect single QL. For nanoribbons, width and edge shape are found to strongly affect the temperature dependence as well as values of thermal conductivity.

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