Related papers: A New Formalism for Calculating Modal Contribution…
We studied the anharmonic modal contributions to heat transfer at the interface of crystalline Si and amorphous SiO2 using the recently proposed interface conductance modal analysis (ICMA) method. Our results show that ~74% of the thermal…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We present the results of classical molecular dynamics simulations to assess the relative contributions to interfacial thermal conductance from inelastic phonon processes at the interface and in the adjacent bulk materials. The simulated…
While there are several methods, e.g., anharmonic lattice dynamics and normal mode decomposition, to compute the modal lattice vibrational information in perfect crystals, the modal information of vibrations, e.g., vibrational relaxation…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…
The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into AGF has long been desired but…
Thermal conductivity is an important property for almost all applications involving heat transfer, ranging from energy and microelectronics to food processing and textiles. The theory and modeling of crystalline materials is in some sense a…
We study charge and energy transfer in two-site molecular electronic junctions in which electron transport is assisted by a vibrational mode. To understand the role of mode harmonicity/anharmonicity on transport behavior, we consider two…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
Traditional theories of interfacial heat transfer by atomic vibrations, also known as phonons, do not explain how vibrational mode interactions contribute to interface conductance. Traditional methods also use the concept of phonons as…
In this letter we derive a new method for direct calculation of the modal contributions to thermal conductivity, which is termed Green-Kubo modal analysis (GKMA). The GKMA method combines the lattice dynamics formalism with the Green-Kubo…
Heat transfer at the interface between two materials is becoming increasingly important as the size of electronic devices shrinks. Most studies concentrate on the interfacial thermal conductance between either crystalline-crystalline or…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From the microscopic perspective, interfacial phonon…
We study the role of anharmonicity at interfaces with an added intermediate layer designed to facilitate interfacial phonon transport. Our results demonstrate that while in the harmonic limit the bridge may lower the conductance due to…
The acoustic mismatch model and the diffuse mismatch model have been widely used to predict the thermal interface conductance. However, the acoustic mismatch model (diffuse mismatch model) is based on the hypothesis of a perfectly smooth…
We argue that the relative thermal conductance between interfaces with different morphologies is controlled by crystal structure through $M_{min}/M_c > 1$, the ratio between the {\it minimum mode} count on either side $M_{min}$, and the…
Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…
In this article, we report the influence of the interfacial roughness on the thermal boundary conductance between two crystals, using molecular dynamics. We show evidence of a transition between two regimes, depending on the interfacial…
Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…
We investigate the heat conduction properties of molecular junctions comprising anharmonic interactions. We find that nonlinear interactions can lead to novel phenomena: it negative differential thermal conductance and heat rectification.…