Related papers: Simulating nanoscale heat transport
Thermal transport in the Si/SiO$_2$ multishell nanotubes is investigated theoretically. The phonon energy spectra are obtained using the atomistic Lattice Dynamics approach. Thermal conductivity is calculated using the Boltzmann transport…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Heat transfer between two surfaces separated by a nanometre gap is important for a number of applications ranging from spaced head disk systems, scanning thermal microscopy and thermal transport in aerogels. At these separation distances,…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
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…
Based on the phonon Boltzmann transport equation under the relaxation time approximation, analytical expressions for the temperature profiles of both steady state and modulated heat conduction inside a thin film deposited on a substrate are…
We describe nonlinear phonon-thermoelectric devices where charge current and electronic and phononic heat currents are coupled, driven by voltage and temperature biases, when phonon-assisted inelastic processes dominate the transport. Our…
While using first-principles-based Boltzmann transport equation approach to predict the thermal conductivity of crystalline semiconductor materials has been a routine, the validity of the approach is seldom tested for high-temperature…
Ballistic heat transport and second sound propagation in solids is of direct relevance in electronic and energy applications at short length scales and low temperatures. Measurement or calculation of thermal conductivity, which is typically…
Heat conduction and radiation are two of the three fundamental modes of heat transfer, playing a critical role in a wide range of scientific and engineering applications ranging from energy systems to materials science. However, traditional…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
We report electrical transport experiments using the phenomenon of electrical breakdown to perform thermometry that probe the thermal properties of individual multi-walled nanotubes. Our results show that nanotubes can readily conduct heat…
The Boltzmann transport equation for phonons is recast directly in terms of the heat-flux by means of iteration followed by truncation at the second order in the spherical harmonic expansion of the distribution function. This procedure…
In this chapter we introduce some of the basic models and concepts that will be discussed throughout the volume. In particular we describe systems of nonlinear oscillators arranged on low-dimensional lattices and summarize the phenomenology…
Phonon transport of recently-fabricated $\mathrm{Na_2He}$ at high pressure is investigated from a combination of first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation…
We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and mode-resolved description of thermal transport in…
For nano-materials, heat conductivity is an ill-defined concept. This classical concept assumes the validity of Fourier's law, which states the heat flux is proportional to temperature gradient, with heat conductivity used to denote this…
We study thermal transport through Pt nanowires that bridge planar contacts as a function of wire length and vibrational frequency of the contacts. When phonons in the contacts have lower average frequencies than those in the wires thermal…
Heating and heat conduction in molecular junctions are considered within a general NEGF formalism. We obtain a unified description of heating in current carrying molecular junctions as well as the electron and phonon contributions to the…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…