Related papers: A New Formalism for Calculating Modal Contribution…
In this paper, equilibrium molecular dynamics simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions. The SAM consisted of alkanedithiol molecules. The out-of-plane (z-direction) thermal conductance and in-plane (x- and…
Magnetic memory and logic devices, including prospective ones based on skyrmions, inevitably produce heat. Thus, controlling heat flow is essential for their performance. Here we study how non-collinear spin arrangement affects the magnon…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
Detailed experimental studies of the conductance of mesoscopic GaAs devices in the few-mode regime reveal a novel thermal effect: for temperatures up to at least 10 K the measured gate characteristics, i.e. conductance $G$ versus gate…
Understanding the coupling between structural phase transitions and thermal transport is essential for designing functional materials with tunable properties. Here, we investigate this interplay in CaSnF$_6$ by combining first-principles…
We propose a model with a quantized degree of freedom to study the heat transport in quasi-one dimensional system. Our simulations reveal three distinct temperature regimes. In particular, the intermediate regime is characterized by heat…
Starting from a recent derivation of the energy production rates in terms of the number of translational and rotational degrees of freedom, a comparative study on different granular temperatures in gas mixtures of inelastic and rough disks…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
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…
Layered systems shows anisotropic transport properties. The interlayer conductivity show a general temperature dependence for a wide class of materials. This can be understood if conduction occurs in two different channels activated at…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
We study the dynamical correlation functions and heat conduction for the simplest model of quasi one-dimensional (1d) dielectric crystal i.e. a chain of classical particles coupled by quadratic and cubic intersite potential. Even in the…
A paradigm for isothermal, mechanical rectification of stochastic fluctuations is introduced in this paper. The central idea is to transform energy injected by random perturbations into rigid-body rotational kinetic energy. The prototype…
We propose a stochastic order parameter equation for describing phase coexistence in steady heat conduction near equilibrium. By analyzing the stochastic dynamics with a non-equilibrium adiabatic boundary condition, where total energy is…
GaN/AlN interfaces are essential in advanced high-power and high-frequency electronic devices, where effective thermal management is crucial for optimal performance and reliability. This work investigates the thermal boundary conductance…
We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the…
At the nanoscale, the thermal boundary conductance (TBC) and thermal conductivity are not intrinsic properties of interfaces or materials but depend on the nearby environment. However, most studies focused on single interfaces or…
We present molecular dynamics calculations of the thermal conductivity and viscosities of a model colloidal suspension with colloidal particles roughly one order of magnitude larger than the suspending liquid molecules. The results are…
Recent neutron and x-ray scattering measurements show intrinsic localized modes (ILMs) in metallic uranium and ionic sodium iodide. Here, the role ILMs play in the behavior of these materials is examined. With the thermal activation of…