相关论文: Quantifying Modal Thermal Conductivity in Amorphou…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
In this paper, a multiple-relaxation-time lattice Boltzmann model with an off-diagonal collision matrix was adopted to predict the effective thermal conductivities of the anisotropic heterogeneous materials whose components are also…
We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…
The heat-carrying acoustic excitations of amorphous silicon are of interest because their mean free paths may approach micron scales at room temperature. Despite extensive investigation, the origin of the weak acoustic damping in the…
Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation…
Traditional theories of interfacial heat transfer by atomic vibrations, also known as phonons, do not explain how vibrational mode interactions contribute to interface conductance. Traditional methods also use the concept of phonons as…
Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($\kappa_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal…
In amorphous solids, a non-negligible part of thermal conductivity results from phonon scattering on the structural disorder. The conversion of acoustic energy into thermal energy is often measured by the Dynamical Structure Factor (DSF)…
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…
The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…
Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
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…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
In a two-part publication, we propose and analyze a formal foundation for practical calculations of vibrational mode lifetimes in solids. The approach is based on a recursion method analysis of the Liouvillian. In the first part, we derived…
In glasses and other disordered materials, measurements of the vibrational density of states reveal that an excess number of long-wavelength (low-frequency) modes, as compared to the Debye scaling seen in crystalline materials, is…
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…
An ab initio equation of motion method is introduced to calculate the temperature-dependent mean square vibrational amplitudes which appear in the Debye-Waller factors in x-ray absorption, x-ray scattering, and related spectra. The approach…
We studied the anharmonic modal contributions to heat transfer at the interface of crystalline Si and amorphous SiO2 using the recently proposed interface conductance modal analysis (ICMA) method. Our results show that ~74% of the thermal…