Related papers: Ab initio variational approach for evaluating latt…
Size effects on vibrational modes in complex crystals remain largely unexplored, despite their importance in a variety of electronic and energy conversion technologies. Enabled by advances in a four-probe thermal transport measurement…
Heat transport at nanoscales in semiconductors is investigated with a statistical method. The Boltzmann Transport Equation (BTE) which characterize phonons motion and interaction within the crystal lattice has been simulated with a Monte…
We calculate the thermal conductivity (\k{appa}) of both bulk crystalline and single-chain polyethylene (PE) using the first-principles-based anharmonic lattice dynamics. Despite its low \k{appa} in amorphous state, the predicted bulk…
In the paper we deal with ballistic heat transport in a graphene lattice subjected to a point heat source. It is assumed that a graphene sheet is suspended under tension in a viscous gas. We use the model of a harmonic polyatomic (more…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…
Current implementations of fluctuating lattice Boltzmann equations (FLBE) describe single component fluids. In this paper, a model based on the continuum kinetic Boltzmann equation for describing multicomponent fluids is extended to…
Boltzmann transport theory, the standard framework for predicting thermal conductivity, assumes that every vibrational mode eventually scatters, acquiring a finite lifetime that yields a convergent, length-independent thermal conductivity:…
We develop a two-dimensional Lattice Boltzmann model for liquid-vapour systems with variable temperature. Our model is based on a single particle distribution function expanded with respect to the full-range Hermite polynomials. In order to…
The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and…
The discretized equilibrium distributions of the lattice Boltzmann method are presented by using the coefficients of the Lagrange interpolating polynomials that pass through the points related to discrete velocities and using moments of the…
The Green-Kubo lattice thermal conductivity computed using the full classical heat current of a crystalline solid is compared with results obtained from the quadratic component of the heat current and from the commonly used Peierls heat…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
Accurate prediction of lattice thermal conductivity ($\kappa_l$) in strongly anharmonic materials requires renormalized interatomic force constants (IFCs) and appropriate incorporation of diagonal and off-diagonal contributions and…
Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…
In this paper we study the variational method and integral equation methods for a conical diffraction problem for imperfectly conducting gratings modeled by the impedance boundary value problem of the Helmholtz equation in periodic…
The half-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. This is because it has various electronic structures, such as semi-metals,…
Using the linearized Boltzmann transport equation and perturbation theory, we analyze the reduction in the intrinsic thermal conductivity of few-layer graphene sheets accounting for all possible three-phonon scattering events. Even with…
In this article, we address lattice heat transport in single-walled carbon nanotubes (CNTs) by a quantum mechanical calculation of three-phonon scattering rates in the framework of the Boltzmann transport equation (BTE) and classical…
We examine the applicability of diffusive lattice Boltzmann methods to simulate the fluid transport through barrier coatings, finding excellent agreement between simulations and analytical predictions for standard parameter choices. To…
The divergence of the thermal conductivity in the thermodynamic limit is thoroughly investigated. The divergence law is consistently determined with two different numerical approaches based on equilibrium and non-equilibrium simulations. A…