Related papers: Ab initio variational approach for evaluating latt…
An ultralow lattice thermal conductivity of 0.14 W$\cdot$ m$^{-1} \cdot$ K$^{-1}$ along the $\vec b$ axis of As$_2$Se$_3$ single crystals was obtained at 300 K by first-principles calculations involving the density functional theory and the…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
Anisotropic displacement parameters (ADPs) are commonly used in crystallography, chemistry and related fields to describe and quantify thermal motion of atoms. Within the very recent years, these ADPs have become predictable by lattice…
Understanding the realization of thermal equilibrium through the thermalization process in a many-body system is a fundamental and complex scientific question, bridging thermodynamics and classical dynamics and connecting to a host of…
This work presents a general thermodynamic approach to describe particle diffusion on a lattice, a model used to study transport processes in solids and on surfaces. By treating each lattice site as an open thermodynamic system, the effects…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
With its roots in kinetic theory, the lattice Boltzmann method (LBM) cannot only be used to solve complex fluid flows but also radiative transport in volume. The present work derives a novel Fresnel boundary scheme for radiative transport…
We calculate the lattice-driven in-plane $(\kappa_{\parallel})$ and out-of-plane $(\kappa_{\perp})$ thermal conductivities of Bi$_2$Se$_3$ bulk, and of films of different thicknesses, using the Boltzmann equation with phonon scattering…
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 numerical method for simulating three-phase flows with moving contact lines on arbitrarily complex surfaces is developed in the framework of lattice Boltzmann method. In this method, the immiscible three-phase flow is modeled through a…
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 thermal lattice Boltzmann model is constructed on the basis of the ellipsoidal statistical Bhatnagar-Gross-Krook (ES-BGK) collision operator via the Hermite moment representation. The resulting lattice ES-BGK model uses a single…
Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate their heat transport. Understanding the microscopic mechanisms…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
The phonon Boltzmann transport equation (BTE) is a powerful tool for studying non-diffusive thermal transport. Here, we develop a new universal variational approach to solving the BTE that enables extraction of phonon mean free path (MFP)…
In a previous paper (Paper I) we developed a technique for exactly solving the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. Here we adapt this technique to…
Heat transfer in layered metal-dielectric structures is considered theoretically based on an analytical solution of the Boltzmann transfer equation for the phonon distribution function. Taking into account the size effect, the problem of…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
Lattice thermal conductivities (LTCs) of \alpha-, \beta-, and \gamma-Si$_3$N$_4$ single crystals are investigated from ab initio anharmonic lattice dynamics, within the single-mode relaxation-time approximation of the linearized phonon…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…