Related papers: Lattice dynamics model calculation of Kapitza cond…
We develop n-cluster mean-field theories (0 < n < 5) for calculating the flow properties of the non-equilibrium steady-states of the Katz-Lebowitz-Spohn model of the driven diffusive lattice gas, with attractive and repulsive inter-particle…
The present article proposes a diffuse interface model for compressible multicomponent flows with transport phenomena of mass, momentum and energy (i.e., mass diffusion, viscous dissipation and heat conduction). The model is reduced from…
The lattice thermal conductivity of graphene is evaluated using a microscopic model that takes into account the lattice's discrete nature and the phonon dispersion relation within the Brillouin zone. The Boltzmann transport equation is…
We investigate the heat current flowing across the interface between graphene and hexagonal boron nitride (so-called white graphene) using both molecular dynamics simulation and nonequilibrium Green's function approaches. These two distinct…
In this work, a thermodynamically consistent and conservative diffuse-interface model for gas-liquid-solid multiphase flows is proposed. In this model, a novel free energy for the gas-liquid-solid multiphase flows is established according…
Understanding the interplay between various design strategies (for instance, bonding heterogeneity and lone pair induced anharmonicity) to achieve ultralow lattice thermal conductivity ($\kappa_l$) is indispensable for discovering novel…
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…
We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a new set of parameters to calculate the phonon dispersion of…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
In this paper, a lattice Boltzmann model is proposed to simulate solid-liquid phase change phenomena in multiphase systems. The model couples the thermal properties of the solidification front with the dynamics of the liquid droplet…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
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…
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 show the unique reconstruction of the heat-reflection coefficients in a phonon transport equation. This is a mathematical model used to characterize the dynamics of heat-conducting phonons in multiple layers of media, commonly composed…
New method to simulate heat transport in multiphase lattice Boltzmann (LB) method is proposed. The energy transport equation needs to be solved when phase boundaries are present. Internal energy is represented by an additional set of…
A first-principles density functional method along with the direct solution of linearized Boltzmann transport equations are employed to systematically analyze the low-temperature thermal transport in crystalline GeTe. The extensive thermal…
Various unusual behaviors of artificial materials are governed by their topological properties, among which the edge state at the boundary of a photonic or phononic lattice has been captivated as a popular notion. However, this remarkable…
The hydrodynamic phonon transport was studied several decades ago for verifying the quantum theory of lattice thermal transport. Recent prediction of significant hydrodynamic phonon transport in graphitic materials shows its practical…