Juekuan Yang

GPU accelerated molecular dynamics simulation of thermal conductivities

Molecular dynamics (MD) simulations have become a powerful tool for elucidating complex physical phenomena. However, MD method is very time-consuming. This paper presents a method to accelerate computation of MD simulation. The acceleration is achieved by take advantage of modern graphics processing units (GPU). As an example, the thermal conductivities of solid argon were calculated with the GPU-based MD algorithm. The test results indicated that the GPU-based implementation is faster than that of CPU-based one. The speedup of a factor between 10 and 11 is realized.

Contact thermal resistance between individual multiwall carbon nanotubes

We report on experimental measurements of contact thermal resistance between individual carbon nanotubes. Results indicate that the contact thermal conductance can increase by nearly two orders of magnitude (from 10−8 to 10−6 W/K) as the contact area increases from a cross contact to an aligned contact. Normalization with respect to the contact area leads to normalized contact thermal resistance on the order of 10−9 m2 K/W at room temperature, one order of magnitude lower than that from a molecular dynamics simulation in literature. These results should have important implications in the design of carbon nanotube-polymer composites for tunable thermal properties.

Enhanced and switchable nanoscale thermal conduction due to van der Waals interfaces

Understanding thermal transport in nanostructured materials is important for the development of energy conversion applications and the thermal management of microelectronic and optoelectronic devices. Most nanostructures interact through van der Waals interactions, and these interactions typically lead to a reduction in thermal transport. Here, we show that the thermal conductivity of a bundle of boron nanoribbons can be significantly higher than that of a single free-standing nanoribbon. Moreover, the thermal conductivity of the bundle can be switched between the enhanced values and that of a single nanoribbon by wetting the van der Waals interface between the nanoribbons with various solutions.

Measurement of the Intrinsic Thermal Conductivity of a Multiwalled Carbon Nanotube and Its Contact Thermal Resistance with the Substrate

The intrinsic thermal conductivity of an individual carbon nanotube and its contact thermal resistance with the heat source/sink can be extracted simultaneously through multiple measurements with different lengths of the tube between the heat source and the heat sink. Experimental results on a 66-nm-diameter multiwalled carbon nanotube show that above 100 K, contact thermal resistance can contribute up to 50% of the total measured thermal resistance; therefore, the intrinsic thermal conductivity of the nanotube can be significantly higher than the effective thermal conductivity derived from a single measurement without eliminating the contact thermal resistance. At 300 K, the contact thermal resistance between the tube and the substrate for a unit area is 2.2 × 10(-8) m(2) K W(-1) , which is on the lower end among several published data. Results also indicate that for nanotubes of relatively high thermal conductance, electron-beam-induced gold deposition at the tube-substrate contacts may not reduce the contact thermal resistance to a negligible level. These results provide insights into the long-lasting issue of the contact thermal resistance in nanotube/nanowire thermal conductity measurements and have important implications for further understanding thermal transport through carbon nanotubes and using carbon nanotube arrays as thermal interface materials.

Defect-Engineered Heat Transport in Graphene: A Route to High Efficient Thermal Rectification.

Low-dimensional materials such as graphene provide an ideal platform to probe the correlation between thermal transport and lattice defects, which could be engineered at the molecular level. In this work, we perform molecular dynamics simulations and non-contact optothermal Raman measurements to study this correlation. We find that oxygen plasma treatment could reduce the thermal conductivity of graphene significantly even at extremely low defect concentration (∼83% reduction for ∼0.1% defects), which could be attributed mainly to the creation of carbonyl pair defects. Other types of defects such as hydroxyl, epoxy groups and nano-holes demonstrate much weaker effects on the reduction where the sp2 nature of graphene is better preserved. With the capability of selectively functionalizing graphene, we propose an asymmetric junction between graphene and defective graphene with a high thermal rectification ratio of ∼46%, as demonstrated by our molecular dynamics simulation results. Our findings provide fundamental insights into the physics of thermal transport in defective graphene, and two-dimensional materials in general, which could help on the future design of functional applications such as optothermal and electrothermal devices.

Mode dependent lattice thermal conductivity of single layer graphene

Molecular dynamics simulation is performed to extract the phonon dispersion and phonon lifetime of single layer graphene. The mode dependent thermal conductivity is calculated from the phonon kinetic theory. The predicted thermal conductivity at room temperature exhibits important quantum effects due to the high Debye temperature of graphene. But the quantum effects are reduced significantly when the simulated temperature is as high as 1000 K. Our calculations show that out-of-plane modes contribute about 41.1% to the total thermal conductivity at room temperature. The relative contribution of out-of-plane modes has a little decrease with the increase of temperature. Contact with substrate can reduce both the total thermal conductivity of graphene and the relative contribution of out-of-plane modes, in agreement with previous experiments and theories. Increasing the coupling strength between graphene and substrate can further reduce the relative contribution of out-of-plane modes. The present investigations also show that the relative contribution of different mode phonons is not sensitive to the grain size of graphene. The obtained phonon relaxation time provides useful insight for understanding the phonon mean free path and the size effects in graphene.

Phonon mean free path of graphite along the c-axis

Phonon transport in the c-axis direction of graphite thin films has been studied using non-equilibrium molecular dynamics (MD) simulation. The simulation results show that the c-axis thermal conductivities for films of thickness ranging from 20 to 500 atomic layers are significantly lower than the bulk value. Based on the MD data, a method is developed to construct the c-axis thermal conductivity as an accumulation function of phonon mean free path (MFP), from which we show that phonons with MFPs from 2 to 2000 nm contribute ∼80% of the graphite c-axis thermal conductivity at room temperature, and phonons with MFPs larger than 100 nm contribute over 40% to the c-axis thermal conductivity. These findings indicate that the commonly believed value of just a few nanometers from the simple kinetic theory drastically underestimates the c-axis phonon MFP of graphite.

Experimental evidence of very long intrinsic phonon mean free path along the c-axis of graphite

We report on experimental studies of the average phonon mean free path in the c-axis direction of graphite. Through systematically measuring the cross-plane thermal conductivity of thin graphite flakes with thickness ranging from 24 nm to 714 nm via a differential three omega method, we demonstrate that the average phonon mean free path in the c-axis direction of graphite is around 200 nm at room temperature, much larger than the commonly believed value of just a few nanometers. This study provides direct experimental evidence for the recently projected very long phonon mean free path along the c-axis of graphite.

Thermal expansion and impurity effects on lattice thermal conductivity of solid argon

Thermal expansion and impurity effects on the lattice thermal conductivity of solid argon have been investigated with equilibrium molecular dynamics simulation. Thermal conductivity is simulated over the temperature range of 20-80 K. Thermal expansion effects, which strongly reduce thermal conductivity, are incorporated into the simulations using experimentally measured lattice constants of solid argon at different temperatures. It is found that the experimentally measured deviations from a T(-1) high-temperature dependence in thermal conductivity can be quantitatively attributed to thermal expansion effects. Phonon scattering on defects also contributes to the deviations. Comparison of simulation results on argon lattices with vacancy and impurity defects to those predicted from the theoretical models of Klemens and Ashegi et al. demonstrates that phonon scattering on impurities due to lattice strain is stronger than that due to differences in mass between the defect and the surrounding matrix. In addition, the results indicate the utility of molecular dynamics simulation for determining parameters in theoretical impurity scattering models under a wide range of conditions. It is also confirmed from the simulation results that thermal conductivity is not sensitive to the impurity concentration at high temperatures.

Boron carbide nanowires: low temperature synthesis and structural and thermal conductivity characterization

Boron carbide nanowires, a promising class of high temperature thermoelectric nanomaterials, are synthesized by co-pyrolysis of diborane and methane in a low pressure chemical vapor deposition system via the vapor–liquid–solid growth mechanism. Nickel and iron are effective catalytic materials. The synthesis is realized at relatively lower temperatures, with 879 °C as the lowest one. Electron microscopy analysis shows that the as-synthesized nanowires have diameters between 15 and 90 nm and lengths up to 10 μm. The nanowires have single crystalline boron carbide cores and thin amorphous oxide sheaths. Both transverse faults and axial faults with fault planes as {101}h-type are observed, which could provide additional measures to tune the nanowire transport properties for better thermoelectric performance. Measurement of individual boron carbide nanowires reveals that the thermal conductivity is diameter-dependent, which indicates that boundary scattering still provides an effective approach to reduce the wire thermal conductivity for enhanced thermoelectric performance.