Related papers: Thermal Conductivity Calculation using Homogeneous…
We study the use of the Evans Nonequilibrium Molecular Dynamics (NEMD) heat flow algorithm for the computation of the heat conductivity in one-dimensional lattices. For the well-known Fermi-Pasta-Ulam (FPU) model, it is shown that when the…
We use nonequilibrium molecular dynamics (NEMD) to explore the effect of shear flow on heat flux. By simulating a simple fluid in a channel bounded by tethered atoms, the heat flux is computed for two systems: a temperature driven one with…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
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…
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at…
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…
Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…
Understanding phononic heat transport processes in molecular junctions is a central issue in the developing field of nanoscale heat conduction and manipulation. Here we present a Stochastic Nonequlibrium Molecular Dynamics simulation…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
We consider the problem of heat transport by vibrational modes (conduction) between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature differences and thus be out of…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
We compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorous (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the nonequilibrium MD (NEMD) method, and the…
A temperature-dependent approach involving Green-Kubo equilibrium atomic and spin dynamics (GKEASD) is reported to assess phonon and magnon thermal transport processes accounting for phonon-magnon interactions. Using body-center cubic (BCC)…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
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…