Related papers: Nonequilibrium phonon mean free paths in anharmoni…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically…
The thermodynamic properties of hcp-iron ({\epsilon}-Fe) are essential for investigating planetary cores' internal structure and dynamic properties. Despite their importance to planetary sciences, experimental investigations of…
The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an…
In the present chapter, we discuss an approach for transition from discrete to continuum description of thermomechanical behavior of solids. The transition is carried out for several anharmonic systems: one-dimensional crystal,…
We study a system consisting of an infinite one-dimensional molecular chain and a locally coupled probe. Starting from the Hamiltonian of the chain-probe composite and the corresponding spectral densities, we evaluate the heat current…
Flows are omnipresent and govern the dynamics of plasma. Solar tornadoes are a class of apparently rotating prominences, that might be formed by thermal instability. In spectroscopic studies on thermal instability background flow is…
A first-principles-based method for computing phonons of magnetic random solid solutions including thermal magnetic fluctuations is developed. The method takes fluctuations of force constants (FCs) due to magnetic excitations as well as due…
The effect of phonon scattering by surface roughness on the thermal conductance in mesoscopic systems at low temperatures is calculated using full elasticity theory. The low frequency behavior of the scattering shows novel power law…
Radiative-conductive systems are intrinsically nonlinear due to the quartic temperature dependence of thermal radiation. Under fixed total heating power, convexity arguments imply that nonuniform temperature distributions radiate more…
Engineering phonon transport in physical systems is a subject of interest in the study of materials and plays a crucial role in controlling energy and heat transfer. Of particular interest are non-reciprocal phononic systems, which in…
Non-equilibrium path integral methods for computing quantum free energy differences are applied to a quantum particle trapped in a harmonic well of uniformly changing strength with the purpose of establishing the convergence properties of…
Thermoacoustic instabilities observed in turbulent combustion systems have disastrous consequences and are notoriously challenging to model, predict and control. Here, we introduce a mean-field model of thermoacoustic transitions, where the…
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…
Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…
Developing the non-equilibrium thermodynamics of friction is required for systematic design of low friction surfaces for a broad range of technological applications. Intuitively, the thermodynamic work done by a material sliding along a…
An approach to compute the anharmonic peaks of the phonon dispersion curves through the ab initio calculated Hellmann-Feynman forces from a series of supercells with realistic atomic displacements of all atoms, which correspond to a given…
Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and subsequent promise for thermoelectric applications, yet the mechanisms underlying these properties are not well understood. Here,…
Two-dimensional (2D) van der Waals (vdW) materials have extraordinary thermal properties due to the effect of quantum confinement, making them promising for thermoelectric energy conversion and thermal management in microelectronic devices.…
We investigate the effect of vibrational degrees of freedom on the linear thermoelectric transport through a single-level quantum dot described by the spinless Anderson-Holstein impurity model. To study the effects of strong electron-phonon…