Related papers: Heat transport in silicon from first principles ca…
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK) method, have been extensively used to compute the thermal conductivity of liquids. However, the GK method relies on an ambiguous definition of 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)…
Thermal transport in solids changes its nature from phonon propagation that suffers from perturbative scattering to thermally activated hops between localized vibrational modes as the level of disorder increases. Models have been proposed…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
We study thermal processes in infinite harmonic crystals having a unit cell with arbitrary number of particles. Initially particles have zero displacements and random velocities, corresponding to some initial temperature profile. Our main…
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials. However, it requires an accurate description of the potential-energy surface and carefully converged statistics. Machine-learning potentials can…
Achieving low thermal conductivity and good electrical properties is a crucial condition for thermal energy harvesting materials. Nanostructuring offers a very powerful tool to address both requirements: in nanostructured materials,…
Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…
We study thermal transport in a chain of coupled atoms, which can vibrate in longitudinal as well as transverse directions. The particles interact through anharmonic potentials upto cubic order. The problem is treated quantum mechanically.…
We study the thermal conductivity of amorphous solids by constructing a continuum model whose degrees of freedom are propagating vibrational modes (phonons) and extended Volterra dislocation line defects with their own vibrational degrees…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
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…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
Recent results on theoretical studies of heat conduction in low-dimensional systems are presented. These studies are on simple, yet nontrivial, models. Most of these are classical systems, but some quantum-mechanical work is also reported.…
We show that vertex corrections to the quasi-harmonic Green-Kubo theory of heat transport in insulators naturally lead to a generalisation of the expression for the conductivity that could be derived from the linearized Boltzmann equation,…
In the past few years, the theory of thermal transport in amorphous solids has been substantially extended beyond the Allen-Feldman model. The resulting formulation, based on the Green-Kubo linear response or the Wigner-transport equation,…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
We have developed a computational code, DynaPhoPy, that allow us to extract the microscopic anharmonic phonon properties from molecular dynamics (MD) simulations using the normal-mode-decomposition technique as presented by Sun et al. [T.…