Related papers: Modeling heat transport in crystals and glasses fr…
The study of heat transport in low-dimensional oscillator lattices presents a formidable challenge. Theoretical efforts have been made trying to reveal the underlying mechanism of diversified heat transport behaviors. In lack of a unified…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Crystals and glasses exhibit fundamentally different heat conduction mechanisms: the periodicity of crystals allows for the excitation of propagating vibrational waves that carry heat, as first discussed by Peierls; in glasses, the lack of…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…
Heat transport in glasses across a wide range of temperature is vital for applications in gate dielectrics and heat insulator. However, it remains poorly understood due to the challenges of modeling vibrational anharmonicity below glass…
In this letter we derive a new method for direct calculation of the modal contributions to thermal conductivity, which is termed Green-Kubo modal analysis (GKMA). The GKMA method combines the lattice dynamics formalism with the Green-Kubo…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
We study heat transport in a one-dimensional chain of a finite number $N$ of identical cells, coupled at its boundaries to stochastic particle reservoirs. At the center of each cell, tracer particles collide with fixed scatterers,…
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…
The local equilibrium approach previously developed by the Authors [J. Mabillard and P. Gaspard, J. Stat. Mech. (2020) 103203] for matter with broken symmetries is applied to crystalline solids. The macroscopic hydrodynamics of crystals and…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
We present a microscopic derivation of the laws of continuum mechanics of nonideal ordered solids including dissipation, defect diffusion, and heat transport. Starting point is the classical many-body Hamiltonian. The approach relies on the…
We present a model for electron-ion transport in Warm Dense Matter that incorporates Coulomb coupling effects into the quantum Boltzmann equation of Uehling and Uhlenbeck through the use of a statistical potential of mean force. Although…
The interplay between electronic interactions and disorder is neglected in the conventional Boltzmann theory of transport, yet can play an essential role in determining the resistivity of unconventional metals. When quasiparticles are…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…
Electrical transport in semiconductor superlattices is studied within a fully self-consistent quantum transport model based on nonequilibrium Green functions, including phonon and impurity scattering. We compute both the drift…
We work out the non-equilibrium steady state properties of a harmonic lattice which is connected to heat reservoirs at different temperatures. The heat reservoirs are themselves modeled as harmonic systems. Our approach is to write quantum…
We consider a non-interacting one-dimensional gas accelerated by a constant and uniform external field. The energy absorbed from the field is transferred via elastic collisions to a bath of scattering obstacles. At gas-obstacle encounters…