Related papers: A Computational Method for Studying Vibrational Mo…
The breakdown of translational symmetry at heterointerfaces leads to the emergence of new phonon modes localized near the interface. These interface phonons play an essential role in thermal/electrical transport properties in devices…
A temperature-dependent approach involving Green-Kubo equilibrium atomic and spin dynamics (GKEASD) is reported to assess phonon and magnon thermal transport processes accounting for phonon-magnon interactions. Using body-center cubic (BCC)…
It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Two different heat-transport mechanisms are discussed in solids: in crystals, heat carriers propagate and scatter particle-like as described by Peierls' formulation of the Boltzmann transport equation for phonon wavepackets. In glasses,…
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…
Following the ideas of Davydov's soliton theory, we study the bio-energy transport in protein molecules. By using a quantum Brownian motion model for a phonon dressed vibrational exciton, we calculate the time-dependence on the mean square…
We introduce a novel method for the simulation of the impact scattering in vibrational scanning transmission electron microscopy electron energy loss spectroscopy (STEM-EELS) simulations. The phonon-loss process is modeled by a combination…
We study the quantum thermal transport of elastic excitations through a two-dimensional elastic waveguide between two thermal reservoirs. We solve the classical Kirchhoff-Love equation for rectangular wires and explore the dispersion…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
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 work, the heat vortexes in two-dimensional porous or ribbon structures are investigated based on the phonon Boltzmann transport equation (BTE) under the Callaway model. First, the separate thermal effects of normal (N) scattering…
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…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
Heat transfer is a fundamental concept in physics, and how to characterize the microscopical physical mechanism of heat transfer is a significant topic. Recently, a new mechanism for heat transfer, phonon heat transfer across a vacuum…
We theoretically elucidate the transfer of phonon angular momentum by acoustic modes across a smooth interface between crystals. We analyze this process, which is difficult to describe with the conventional acoustic mismatch model, using a…
We consider transport through a vibrating molecular quantum dot contacted to macroscopic leads acting as charge reservoirs. In the equilibrium and nonequilibrium regime, we study the formation of a polaron-like transient state at the…
There is still a gap in understanding phonons scattering by geometrical defects at the nanoscale, and it remains a significant challenge for heat transfer management in nanoscale devices and systems. In this study, we aim to explore the…
While spatial phonon coherence manifested through band folding is believed to be a key factor governing the anomalous thermal conductivity of periodic structures, we investigate phonon transport from the perspective of temporal coherence.…