Related papers: Phonon thermal conductivity by non-local non-equil…
Thermal transport at short length and time scales inherently constitutes a nonlocal relation between heat flux and temperature gradient, but this is rarely addressed explicitly. Here, we present a formalism that enables detailed…
Nanoscale hot spots forming tens of nanometers beneath the gate in advanced FinFET and HEMT devices drive heat transport into a non-Fourier regime, challenging conventional (Fourier-based) finite-element (FEM) analyses and complicating…
Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…
In this work, we aim to study the thermal properties of materials using classical molecular dynamics simulations and specialized numerical methods. We focus primarily on the thermal conductivity \kappa using non-equilibrium molecular…
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium…
The finite size effects of the thermal conductivity $\kappa$ have been studied in the phonon space. It is found that only a few phonon modes are selected to take part in the thermal transport when the size $L$ of the system is decreased.…
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…
Whether or not anomalies in the thermal conductivity in insulating cuprates can be attributed to antiferromagnetic order and magnons in a 2D Mott insulator remains an intriguing open question. To shed light on this issue, we investigate the…
Probing detailed spectral dependence of phonon transport properties in bulk materials is critical to improve the function and performance of structures and devices in a diverse spectrum of technologies. Currently, such information can only…
Heating and heat conduction in molecular junctions are considered within a general NEGF formalism. We obtain a unified description of heating in current carrying molecular junctions as well as the electron and phonon contributions to the…
We study numerically the thermal conductivity coefficient $\kappa$ as a function of system length $L$ for several different quasi one dimensional models: classical gases of hard spheres with both longitudinal and transverse degrees of…
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…
Simulations (e.g. Zhou et al., Phys. Rev. B 79, 115201 (2009)) show nonlocal effects of the ballistic/diffusive crossover. The local temperature has nonlinear spatial variation not contained in the local Fourier law…
The length dependence of the thermal conductivity over more than two decades is systematically studied for a range of materials, interatomic potentials and temperatures, by the atomistic approach-to-equilibrium molecular dynamics method…
We measure the thermal conductivity ($\kappa$) of individual InAs nanowires (NWs), and find that it is 3 orders of magnitude smaller than the bulk value in the temperature range of 10 to 50 K. We argue that the low $\kappa$ arises from the…
Thermal conductivity, a fundamental parameter characterizing thermal transport in solids, is typically determined by electron and phonon transport. Although other transport properties including electrical conductivity and thermoelectric…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
From nano-scale heat transfer point of view, currently one of the most interesting and challenging tasks is to quantitatively analyzing phonon mode specific transport properties in solid materials, which plays vital role in many emerging…
We study the electronic part of the thermal conductivity kappa of metals. We present two methods for calculating kappa, a quantum Monte-Carlo (QMC) method and a method where the phonons but not the electrons are treated semiclassically…
We use the quantum Monte Carlo (QMC) techniques to calculate the static structure function $S(q)$ of a one-component ion lattice and use it to calculate the thermal conductivity $\kappa$ of high-density solid matter expected in the neutron…