A Graphene Chain Acts as a Long-Distance Ballistic Heat Conductor

2010 ◽  
Author(s):  
Koji Takahashi ◽  
Yohei Ito ◽  
Tatsuya Ikuta
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanofiber ◽  
Soft Drink ◽  
Three Dimensional ◽  
Low Frequency ◽  
Phonon Transport ◽  
Dynamics Simulation ◽  
Infinite Length ◽  
Unexpected Result ◽  
Long Distance

A carbon nanofiber material, consisting of bottomless graphene cups inside on each other in a line, like a set of soft-drink cups, has been discovered to have the potential to conduct heat ballistically over a long distance. Its longitudinal heat transport ability had been forecast to be extremely poor due to the weak van der Waals force operating between the graphene cups, but our measurements using nano thermal sensor showed that its thermal conductivity is much higher than that along the c-axis of bulk graphite. This unexpected result can be understood by its similarity to a one-dimensional (1D) harmonic-chain where no phonon is scattered even for an infinite length. The current graphene-based nanofiber resembles this type of “superconductive” chain due to the huge difference between the stiff covalent bonding in each cup and the weak inter-cup interaction. A non-equilibrium molecular dynamics simulation is conducted to explore the phonon transport in this fiber. The simulation results show that the thermal conductivity varies with the fiber length in a power law fashion with an exponent as large as 0.7. The calculated phonon density of states and atomic motions indicate that a low-frequency quasi-1D oscillation occurs there. Our investigations show that treating the current nanofiber as a 1D chain with three-dimensional oscillations explains well why this material has the most effective ballistic phonon transport ever observed.

Coupling Between Phonons and Fluid Particles in Water/Carbon Nanotube Systems

2009 ◽  
Author(s):  
A. J. H. McGaughey ◽  
J. A. Thomas ◽  
J. Turney ◽  
R. M. Iutzi
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Relaxation Times ◽  
Mean Free Path ◽  
Phonon Transport ◽  
Dynamics Simulation ◽  
Spectral Energy ◽  
Total Thermal Conductivity ◽  
Phonon Modes

We investigate thermal transport in water/carbon nanotube (CNT) composite systems using molecular dynamics simulations. Carbon-carbon interactions are modeled using the second-generation REBO potential, water-water interactions are modeled using the TIP4P potential, and carbon-water interactions are modeled using a Lennard-Jones potential. The thermal conductivities of empty and water-filled CNTs with diameters between 0.83 nm and 1.66 nm are predicted using molecular dynamics simulation and a direct application of the Fourier law. For empty CNTs, the thermal conductivity decreases with increasing CNT diameter. As the CNT length approaches 1 micron, a length-independent thermal conductivity is obtained, indicative of diffusive phonon transport. When the CNTs are filled with water, the thermal conductivity decreases compared to the empty CNTs and transitions to diffusive phonon transport at shorter lengths. To understand this behavior, we calculate the spectral energy density of the empty and water-filled CNTs and calculate the mode-specific group velocities, relaxation times, and thermal conductivity. For the empty 1.10 nm diameter CNT, we show that the acoustic phonon modes account for 65 percent of the total thermal conductivity. This behavior is attributed to their long mean-free paths. When the CNT is filled with water, interactions with the water molecules shorten the acoustic mode mean-free path and lower the overall CNT thermal conductivity.

scholarly journals Molecular Dynamics Simulations on Influence of Defect on Thermal Conductivity of Silicon Nanowires

2021 ◽  
Vol 9 ◽  
Author(s):  
Hao Li ◽  
Qiancheng Rui ◽  
Xiwen Wang ◽  
Wei Yu
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Silicon Nanowires ◽  
Surface Defects ◽  
Low Frequency ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
The Impact

A non-equilibrium molecular dynamics simulation method is conducted to study the thermal conductivity (TC) of silicon nanowires (SiNWs) with different types of defects. The impacts of defect position, porosity, temperature, and length on the TC of SiNWs are analyzed. The numerical results indicate that SiNWs with surface defects have higher TC than SiNWs with inner defects, the TC of SiNWs gradually decreases with the increase of porosity and temperature, and the impact of temperature on the TC of SiNWs with defects is weaker than the impact on the TC of SiNWs with no defects. The TC of SiNWs increases as their length increases. SiNWs with no defects have the highest corresponding frequency of low-frequency peaks of phonon density of states; however, when SiNWs have inner defects, the lowest frequency is observed. Under the same porosity, the average phonon participation of SiNWs with surface defects is higher than that of SiNWs with inner defects.

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.

Monte Carlo Simulation of the Thermal Conductivity and Phonon Transport in Nanocomposites

2005 ◽  
Author(s):  
Ming-Shan Jeng ◽  
Ronggui Yang ◽  
David Song ◽  
Gang Chen
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Silicon Germanium ◽  
High Efficiency ◽  
Three Dimensional ◽  
Simulation Method ◽  
Phonon Transport ◽  
Boltzmann Transport ◽  
Nanoparticle Composites

This paper presents a Monte Carlo simulation scheme to study the phonon transport and thermal conductivity of nanocomposites. Special attention has been paid to the implementation of periodic boundary condition in Monte Carlo simulation. The scheme is applied to study the thermal conductivity of silicon germanium (Si-Ge) nanocomposites, which are of great interest for high efficiency thermoelectric material development. The Monte Carlo simulation was first validated by successfully reproducing the results of (two dimensional) nanowire composites using the deterministic solution of the phonon Boltzmann transport equation and the experimental thermal conductivity of bulk germanium, and then the validated simulation method was used to study (three dimensional) nanoparticle composites, where Si nanoparticles are embedded in Ge host. The size effects of phonon transport in nanoparticle composites were studied and the results show that the thermal conductivity of nanoparticle composites can be lower than alloy value. It was found that randomly distributed nanopaticles in nanocomposites rendered the thermal conductivity values close to that of periodic aligned patterns.

Frequency Resolved Phonon Transport in Si/Ge Nanocomposites

2011 ◽  
Author(s):  
Dhruv Singh ◽  
Jayathi Y. Murthy ◽  
Timothy S. Fisher
Keyword(s):  
Thermal Conductivity ◽  
Energy Exchange ◽  
Phonon Dispersion ◽  
Low Frequency ◽  
Phonon Transport ◽  
Ballistic Regime ◽  
Acoustic Phonons ◽  
Length Scales ◽  
Diffusive Regime ◽  
Heterogeneous Interfaces

In this paper, we analyze cross plane phonon transport and thermal conductivity in two-dimensional Si/Ge nanocomposites. A non-gray BTE model that includes full details of phonon dispersion, the spread in phonon mean free paths and the frequency dependent transmissivity is used to simulate thermal transport. The general conclusions inferred from gray BTE simulations that the thermal conductivity of the nanocomposite is much lower than its constituent materials and interfacial density as the parameter determining thermal conductivity remain the same. However, it is found that the gray BTE significantly overpredicts thermal conductivity in the length scales of interest and quantitatively reliable results are obtained only upon inclusion of the details of phonon dispersion. The transition of phonon transport from ballistic regime to near diffusive regime is observed by looking at a large range of length scales. Non-equilibrium energy exchange between optical and acoustic phonons and the granularity in phonon mean free paths are found to significantly affect thermal conductivity leading to departures from the frequently employed gray approximation. It is also found that the frequency content of thermal conductivity in the nanocomposite extends out to a much larger frequency range unlike bulk Si and Ge. Scattering against heterogeneous interfaces is very effective in suppressing thermal conductivity contribution from the low frequency acoustic phonons but less so for high frequency phonons, which have much smaller mean free paths.

Molecular Dynamics Simulation of Phonon Transport in EDIP Silicon

2005 ◽  
Author(s):  
Lin Sun ◽  
Jayathi Y. Murthy
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Relaxation Times ◽  
Domain Size ◽  
Single Mode ◽  
Phonon Transport ◽  
Dispersion Curves ◽  
Dynamics Simulation ◽  
Dynamical Matrix ◽  
Bulk Silicon

In this paper, molecular dynamics (MD) simulation is employed to compute thermal conductivity, dispersion curves and single mode relaxation times for bulk silicon. A newly-developed environment-dependent interatomic potential (EDIP) is used in our simulations. Using the Green-Kubo method, simulations of bulk silicon thermal conductivity are conducted using 216 to 4096 atoms. The effect of domain size is explored for different temperatures. Thermal conductivity predictions are found to converge to a bulk value for simulations containing 1000 atoms or more, even though the domain is much smaller than the phonon mean free path. A domain-size independent thermal conductivity is computed for temperatures ranging from 300 K to 1000 K and is shown to compare reasonably well with experimental data without the need for correction factors. The MD results are analyzed to obtain phonon dispersion curves along the [100] direction. Dispersion curves are also obtained using EDIP under a harmonic approximation and the classical dynamical matrix approach. The two sets of curves agree reasonably well. Furthermore, single mode phonon relaxation times are computed from the MD simulations. The trend can be curve-fit by third or fourth-order polynomials.

scholarly journals THERMAL CONDUCTANCE OF HELICALLY COILED CARBON NANOTUBES

2014 ◽  
Vol 5 (1) ◽  
Author(s):  
Zoran Popović ◽  
Milan Damnjanović ◽  
Ivanka Milošević
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Phonon Dispersion ◽  
Thermal Conductance ◽  
Phonon Transport ◽  
Dynamics Simulation ◽  
Vector Model ◽  
Thermal Interface Materials ◽  
Interface Materials ◽  
Phonon Dispersion Relations

Thermal conductivity is one of the most interesting physical properties of carbon nanotubes. This quantity has been extensively explored experimentally and theoretically using different approaches like: molecular dynamics simulation, Boltzmann-Peierls phonon transport equation, modified wave-vector model etc. Results of these investigations are of great interest and show that carbon- based materials, graphene and nanotubes in particular, show high values of thermal conductivity. Thus, carbon nanotubes are a good candidate for the future applications as thermal interface materials. In this paper we present the results of thermal conductance s of a model of helically coiled carbon nanotubes (HCCNTs), obtained from phonon dispersion relations. Calculation of s of HCCNTs is based on the Landauer theory where phonon relaxation rate is obtained by simple Klemens-like model.

scholarly journals Strong phonon localization in PbTe with dislocations and large deviation to Matthiessen’s rule

2019 ◽  
Vol 5 (1) ◽  
Author(s):  
Yandong Sun ◽  
Yanguang Zhou ◽  
Jian Han ◽  
Wei Liu ◽  
Cewen Nan ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Large Deviation ◽  
Phonon Transport ◽  
Dynamics Simulation ◽  
Mode Analysis ◽  
Traditional Theory ◽  
Phonon Modes ◽  
Frequency Dependent ◽  
Matthiessen's Rule ◽  
Matthiessen’S Rule

Abstract Dislocations can greatly enhance the figure of merit of thermoelectric materials by prominently reducing thermal conductivity. However, the evolution of phonon modes with different energies when they propagate through a single dislocation is unknown. Here we perform non-equilibrium molecular dynamics simulation to study phonon transport in PbTe crystal with dislocations by excluding boundary scattering and strain coupling effect. The frequency-dependent heat flux, phonon mode analysis, and frequency-dependent phonon mean free paths (MFPs) are presented. The thermal conductivity of PbTe with dislocation density on the order of 1015 m−2 is decreased by 62%. We provide solid evidence of strong localization of phonon modes in dislocation sample. Moreover, by comparing the frequency-dependent phonon MFPs between atomistic modeling and traditional theory, it is found that the conventional theories are inadequate to describe the phonon behavior throughout the full phonon spectrum, and large deviation to the well-known semi-classical Matthiessen’s rule is observed. These results provide insightful guidance for the development of PbTe based thermoelectrics and shed light on new routes for enhancing the performance of existing thermoelectrics by incorporating dislocations.

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