Molecular Dynamics Study of Thermal Boundary Resistance: Evidence of Strong Inelastic Scattering Transport Channels

Author(s):  
Robert J. Stevens ◽  
Pamela M. Norris ◽  
Leonid V. Zhigilei

With the ever-decreasing size of microelectronics, growing applications of superlattices, and development of nanotechnology, thermal resistances of interfaces are becoming increasingly central to thermal management. Although there has been much success in understanding thermal boundary resistance (TBR) at low temperature, the current models for room temperature TBR are not adequate. This work examines TBR using molecular dynamics (MD) simulations of a simple interface between two FCC solids. The simulations reveal a temperature dependence of TBR, which is an indication of inelastic scattering in the classical limit. Introduction of point defects and lattice-mismatch-induced disorder in the interface region is found to assist the energy transport across the interface. This is believed to be due to the added sites for inelastic scattering and optical phonon excitation. A simple MD experiment was conducted by directing a phonon wave packet towards the interface. Inelastic scattering, which increases transport across the interface, was directly observed. Another mechanism of energy transport through the interface involving localization of optical phonon modes at the interface was also revealed in the simulations.

Author(s):  
Jin Hyeok Cha ◽  
Shohei Chiashi ◽  
Junichiro Shiomi ◽  
Shigeo Maruyama

Using classical molecular dynamics (MD) simulations, we studied the thermal boundary resistance (TBR)—the inverse of thermal boundary conductance (TBC)—between a single-walled carbon nanotube (SWNT) and surrounding Lennard-Jones (LJ) fluids. With the aim of identifying a general model that explains the TBC for various surrounding materials, the TBC was calculated for three different surrounding LJ fluids, hydrogen, nitrogen, and argon, in a supercritical phase. The results show that the TBC between an SWNT and a surrounding LJ fluid strongly depends on both the local density of the molecules in the first adsorption layer outside SWNT and the intermaterial potential parameters. We also note that the influence of mass on the TBC has a far more significant effect than other intermaterial potential parameters. Furthermore, through our parametric studies we obtained a phenomenological description of the TBC between an SWNT and a surrounding LJ fluid.


Author(s):  
Ruijie Zhao ◽  
Yunfei Chen ◽  
Kedong Bi ◽  
Meihui Lin ◽  
Zan Wang

A modified lattice-dynamical model is proposed to calculate the thermal boundary resistance at the interface between two fcc lattices. The nonequilibrium molecular dynamics (MD) simulation is employed to verify the theoretical calculations. In our physical model, solid crystal argon is set at the left side and the right side structure properties are tunable by setting the atomic mass and the interactive energy strength among atoms with different values. In the case of mass mismatch, the predictions of the lattice-dynamical (LD) model agree well at low temperature while the calculations of the diffuse mismatch model (DMM) based on the detailed phonon dispersion agree well at high temperature with the MD simulations. The modified LD model, considering a partially specular and partially diffuse phonon scattering, can explain the simulations reasonably in the whole temperature rage. The good agreement between the theoretical calculations and the simulations may be attributed to that phonon scattering mechanisms are dominated by elastic scattering at the perfect interfaces. In the case of interactive energy strength mismatch, the simulations are under the predictions of both the theoretical models, which may be attributed to the fact that this mismatch can bring about an outstanding contribution to opening up an inelastic channel for heat transfer at the interfaces.


Volume 4 ◽  
2004 ◽  
Author(s):  
Robert J. Stevens ◽  
Pamela M. Norris ◽  
Arthur W. Lichtenberger

Understanding thermal boundary resistance (TBR) is becoming increasingly important for the thermal management of micro and optoelectronic devices. The current understanding of room temperature TBR is often not adequate for the thermal design of tomorrow’s complex micro and nano devices. Theories have been developed to explain the resistance to energy transport by phonons across interfaces. The acoustic mismatch model (AMM) [1, 2], which has had success at explaining low temperature TBR, does not account for the high frequency phonons and imperfect interfaces of real devices at room temperature. The diffuse mismatch model (DMM) was developed to account for real surfaces with higher energy phonons [3, 4]. DMM assumes that all phonons incident on the interface from both sides are elastically scattered and then emitted to either side of the interface. The probability that a phonon is emitted to a particular side is proportional to the phonon density of states of the two interface materials. Inherent to the DMM is that the transport is independent of the interface structure itself and is only dependent on the properties of the two materials. Recent works have shown that the DMM does not adequately capture all the energy transport mechanisms at the interface [5, 6]. In particular, the DMM under-predicts transport across interfaces between non Debye-like materials, such at Pb and diamond, by approximately an order of magnitude. The DMM also tends to over-predict transport for interfaces made with materials of similar acoustic properties, Debye-like materials. There have been several explanations and models developed to explain the discrepancies between the mismatch models and experimental data. Some of these models are based on modification of the AMM and DMM [7–9]. Other works have utilized lattice-dynamical modeling to calculate phonon transmission coefficients and thermal boundary conductivities for abrupt and disordered interfaces [3, 6, 10–13]. Recent efforts to better understand room temperature TBR have utilized molecular dynamics simulations to account for more realistic anharmonic materials and inelastic scattering [14–18]. Models have also been developed to account for electron-phonon scattering and its effect on the thermal boundary conductance for interfaces with one metal side [19–22]. Although there have been numerous thermal boundary resistance theoretical developments since the introduction of the AMM, there still is not an unifying theory that has been well validated for high temperature solid-solid interfaces. Most of the models attempt to explain some of the experimental outliers, such as Pb/diamond and TiN/MgO interfaces [6, 23], but have not been fully tested for a range of experimental data. Part of the problem lies in the fact that very little reliable data is available, especially data that is systematically taken to validate a particular model. To this end, preliminary measurements of TBR are being made on a series of metal on non-metal substrate interfaces using a non-destructive optical technique, transient thermal reflectance (TTR) described in Stevens et al. [5]. Initial testing examines the impact of different substrate preparation and deposition conditions on TBR for Debye-like interfaces for which TBR should be small for clean and abrupt interfaces. Variables considered include sputter etching power and duration, electron beam source clean, and substrate temperature control. The impact of alloying and non-abrupt interfaces on the TBR is examined by fabricating interfaces of both Debye-like and non Debye-like interfaces followed by systematically measuring TBR and altering the interfaces by annealing the samples to increase the diffusion depths at the interfaces. Inelastic electron scattering at the interface has been proposed by Hubermann et al. and Sergeev to decrease TBR at interfaces [19–21]. Two sets of samples are prepared to examine the electron-phonon connection to improved thermal boundary conductance. The first consists of thin Pt and Ag films on Si and sapphire substrates. Pt and Ag electron-phonon coupling factors are 60 and 3.1×1016 W/m3K respectively. Both Pt and Ag have similar Debye temperatures, so electron scattering rates can be examined without much change in acoustic effects. The second electron scattering sample series consist of multiple interfaces fabricated with Ni, Ge, and Si to separate the phonon and electron portions of thermal transport. The experimental data is compared to several of the proposed theories.


2005 ◽  
Author(s):  
Jose´ E. Solomon ◽  
Jay Kapat ◽  
Ranganathan Kumar ◽  
Deepak Srivastava

The focus of the current research is the investigation and characterization of the energy transport between a (10,10) single-wall carbon nanotube (SWCNT) and surrounding molecular hydrogen gas using molecular dynamics (MD) simulations. The MD simulations use Tersoff-Brenner hydrocarbon potential for C-C, C-H, and H-H bonding interactions and the conventional Lennard-Jones potential for soft-sphere gas-CNT collision dynamics of H-H and H-C non-bonding van der Waals interactions. A simulation cell with periodic boundary conditions is created for 1200 carbon atoms in an armchair nanotube configuration and three distinct gas densities corresponding to 252, 500, and 1000 H2 molecules in the same volume. The MD simulation runs are performed with time steps of 0.1 fs and the total simulation times of 40 ps. The simulations are initialized by setting the gas species and CNT at two different temperatures. Initial gas temperatures range from 2000K to 4000K, whereas the carbon nanotube is held at 300K. After the equilibrium temperatures of the CNT and the gas molecules are achieved, the external constraints to maintain the temperature are removed and the thermal energy transport between the two is studied. The kinetic energy exchange between the nanotube and the surrounding gas is monitored to study thermal energy transport over the duration of the simulation. A parameter is proposed, the coefficient of thermal energy transfer (CTET), to characterize the thermal transport properties of the modeled systems based on parameters governing the transport process, thus mimicking the conventional heat transfer coefficient. Values for CTET vary directly with gas density and range from 50 MW/m2K to 250MW/m2K, showing that gas density has a significant impact with higher density corresponding to higher collision rates and higher rates of energy transfer. In contrast, the gas temperature has a lower impact on CTET, with colder gas providing in certain cases a slightly lower value for the coefficient. In order to validate the MD simulations, the time-series data of molecular vibrations of the CNT is converted to a vibrational frequency spectrum through FFT. The characteristic frequencies obtained on the spectra of isolated SWCNT and H2 simulations are compared against the known natural frequencies of the CNT phonon modes and vibrational modes of H2 molecules. The comparison is quite favorable.


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