Related papers: Quantifying Modal Thermal Conductivity in Amorphou…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
Heat conduction in dielectric crystals originates from the propagation of atomic vibrations, whose microscopic dynamics is well described by the linearized phonon Boltzmann transport equation. Recently, it was shown that thermal…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…
Indium iodides, which adopt layered or molecular-crystal-like arrangements depending on composition, are expected to exhibit low lattice thermal conductivity because of their heavy constituent atoms and weak In-I bonding. In this work, we…
Ion diffusion is important in a variety of applications, yet fundamental understanding of the diffusive process in solids is still missing, especially considering the interaction of lattice vibrations (phonons) and the mobile species. In…
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…
While thermal anisotropicity is a desirable materials property for many applications, including transverse thermoelectrics and thermal management in electronic devices, it remains elusive in practical natural compounds. In this work, we…
We investigate properties of turbulence and turbulent transport of non-inertial particles described in terms of turbulent thermal diffusion in strongly inhomogeneous and anisotropic convection forced by two similar turbulence generators…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
We propose a new mathematical tool for the study of transport properties of models for lattice vibrations in crystalline solids. By replication of dynamical degrees of freedom, we aim at a new dynamical system where the "local" dynamics can…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
The peculiarities of thermal expansion of $bcc$ and $fcc$ zirconium films with (100) and (110) crystallographic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…
We present a generalized model to describe the lattice thermal conductivity of low-dimensional (low-D) and disordered systems. The model is a straightforward generalization of the Debye-Peierls and Allen-Feldman schemes to arbitrary…
Symmetry-determined nonlinear normal modes, which describe large-amplitude vibrations of diamond lattice, are studied by specific group-theoretical methods. For two of these modes, corresponding to vibrational state with and without…
Understanding the thermal conductivity of chromium doped V2O3 is crucial for optimizing the design of selectors for memory and neuromorphic devices. We utilized the time-domain thermoreflectance technique to measure the thermal conductivity…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
There is an ever-growing need for predictive models for the elasto-viscoplastic deformation of solids. Our goal in this paper is to incorporate recently developed out-of-equilibrium statistical concepts into a thermodynamically consistent,…
In recent years, the fundamental physics of spin-thermal (i.e., magnon-phonon) interaction has attracted significant experimental and theoretical interests given its potential paradigm-shifting impacts in areas like spin-thermoelectrics,…