Related papers: Mode-coupling formulation of heat transport in anh…
We propose an extension to the original result derived by Simoncelli et al. (https://doi.org/10.1038/s41567-019-0520-x) to encompass the effects of a space and time dependent heat source. Via a Fourier Transfrom, we obtain closed form…
The thermal conductivity of several diamond-like materials is calculated from a kinetic-collective model. From this approach, a thermal conductivity expression is obtained that includes a transition from a kinetic (free) to a collective…
In this study, we systematically investigate the thermal and electronic transport properties of two-dimensional PbSe/PbTe monolayer heterostructure by combining first-principles calculations, Boltzmann transport theory, and machine learning…
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…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
An analytical model of unsteady heat transfer in a one-dimensional harmonic crystal is presented. A nonlocal temperature is introduced as a generalization of the kinetic temperature. A closed equation determining unsteady thermal processes…
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the variational principle and the conjugate gradient scheme, which…
The inelastic nature of 3-phonon processes is investigated within the framework of perturbation theory and linearized Boltzmann Transport Equation. By considering the energy conservation rule governing this type of interactions in a…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
We consider phononic heat transport through molecular chains connecting two thermal reservoirs. For relatively short molecules at normal temperatures heat conduction is dominated by the harmonic part of the molecular force-field. We develop…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
We report a numerical investigation on the heat transfer through one dimensional arrays of metallic nanoparticles closely spaced in a host material. Our simulations show that the multipolar interactions play a crucial role in the heat…
Metallic transition-metal nitrides (TMNs) are promising conductive ceramics for many applications, whose thermal transport is of great importance in device design. It is found metallic TiN and HfN hold anomalous thermal transport behaviors…
We report the discovery of temperature-invariant ultralow thermal conductivity ($\kappa$) in monolayer $\beta'$-In$_2$Se$_3$, a two-dimensional ferroelectric crystal with in-plane polarization. Using a combination of generalized Wigner…
The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an…
MCBTE solves the linearized Boltzmann transport equation for phonons in three dimensions using a variance-reduced Monte Carlo solution approach. The algorithm is suited for both transient and steady-state analysis of thermal transport in…