相关论文: Thermal rectification and phonon properties in par…

Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations $<h^2>$ and the height-height correlation function…

Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…

Calculations of friction and heat transfer at the water-multilayer graphene interface using the theories of phononic and radiative friction and heat transfer are presented. The phononic contributions to friction and heat transfer are many…

Upon cooling, branched line defects develop in epitaxial graphene grown at high temperature on Pt(111) and Ir(111). Using atomically resolved scanning tunneling microscopy we demonstrate that these defects are wrinkles in the graphene…

Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…

Metal-organic frameworks often display large positive or negative thermal expansion coefficients. MOF-74, a material envisioned for many applications does not display such a behavior. For this system, temperature-dependent x-ray diffraction…

Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…

Using spectral energy density method, we predict the phonon scattering mean lifetimes of polycrystalline graphene (PC-G) having polycrystallinity only along $\rm{x}$-axis with seven different misorientation (tilt) angles at room…

We have carried out a theoretical investigation of hot electron power loss $P$, involving electron-acoustic phonon interaction, as a function of twist angle $\theta$, electron temperature $T_e$ and electron density $n_s$ in twisted bilayer…

A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…

Coherent wave effects of thermal phonons hold promise of transformative opportunities in thermal transport control but remain largely unexplored due to the small wavelength of thermal phonons, typically below a few nanometers. This small…

In addition to its exotic electronic properties graphene exhibits unusually high intrinsic thermal conductivity. The physics of phonons - the main heat carriers in graphene - was shown to be substantially different in two-dimensional (2D)…

We theoretically investigate the plasmonic heating of graphene-based systems under the mid-infrared laser irradiation, where periodic arrays of graphene plasmonic resonators are placed on dielectric thin films. Optical resonances are…

The design of graphene-based composite with high thermal conductivity requires a comprehensive understanding of phonon coupling in graphene. We extended the two-temperature model to coupled groups of phonon. The study give new physical…

The realization of phononic computing is held hostage by the lack of high performance thermal devices. Here we show through theoretical analysis and molecular dynamics simulations that unprecedented thermal rectification factors (as large…

We have calculated the implicit shift for various modes of frequency in a pure graphene sheet. Thermal expansion and Gr\"uneisen parameter which are required for implicit shift calculation have already been studied and reported. For this…

Thermal rectification in thickness asymmetric graphene nanoribbons connecting single-layer with multi-layer graphene is investigated by using classical nonequilibrium molecular dynamics. It is reported that the graphene nanoribbons with…

Thermal conduction was explored and discussed through a combined theoretical and simulation approach in this work. The thermal conductivity k of polycrystalline graphene was calculated by molecular dynamics simulations based on a hexagonal…

This study presents the first-principles phonon calculations to understand the experimental thermal expansion ($\alpha(T)$) and lattice thermal conductivity ($\kappa_{L}$) of CoSi at high temperature region. Phonon dispersion is computed…

We have investigated the lattice thermal transport across the asymmetric tilt grain boundary between armchair and zigzag graphene by nonequilibrium molecular dynamics (NEMD). We have observed significant temperature drop and ultra-low…