Related papers: Effects of bulk and interfacial anharmonicity on t…
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…
Phonons are the primary heat carriers in non-metallic solids. In compositionally heterogeneous materials, the thermal properties are believed to be mainly governed by the disrupted phonon transport due to mass disorder and strain…
We demonstrate control over heat flow in an N-terminal molecular junction. Using simple model Hamiltonians we show that the heat current through two terminals can be tuned, switched, and amplified, by the temperature and coupling parameters…
Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane and the binary mixtures argon+krypton and argon+methane were determined by equilibrium molecular dynamics with the Green-Kubo method. The fluids were…
Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional…
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…
Improving interfacial thermal transport is crucial for heat dissipation in systems. Here, we design a strategy by utilizing the water adsorption-desorption process in porous metal-organic frameworks (MOFs) to tune the interfacial heat…
Anharmonic effects are widely believed to be the primary cause of the overestimation of superconducting transition temperatures of yttrium hydrides YH$_6$ and YH$_9$ in theoretical predictions. However, prior studies indicate that…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
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…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
The effect of electron-phonon coupling on the current noise in a molecular junction is investigated within a simple model. The model comprises a 1-level bridge representing a molecular level that connects between two free electron…
We investigate the thermal behavior of the (111) surface of silver, using phonon frequencies obtained from ab initio total energy calculations, and anharmonic effects treated within a quasiharmonic approximation. Our results reproduce the…
The thermoelectric properties of a molecular junction model, appropriate for large molecules such as fullerenes, are studied within a non-equilibrium adiabatic approach in the linear regime at room temperature. A self-consistent calculation…
We report the first ever accurate theoretical prediction of thermal conductance of any material interface. Thermal interfacial conductance of aluminum (Al)-sapphire ({\alpha}-Al2O3) interface along crystal directions (111) Al || (0001)…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…
Compositionally graded interfaces in power electronic devices eliminate dislocations, but they can also decrease thermal conduction, leading to overheating. We quantify the thermal resistances of GaN/AlN graded interfaces of varying…