相关论文: Phonon modes contribution in thermal rectification…

In this work, a thermal rectification ratio $\eta$ of 18.5% was observed in partially perforated graphene with the use of Molecular Dynamics (MD) simulations. In all cases studied here, heat preferentially flows from the porous to the…

We study heat conduction in (n, 0)/(2n, 0) intramolecular junctions by using molecular dynamics method. It is found that the heat conduction is asymmetric, namely, heat transports preferably in one direction. This phenomenon is also called…

In this paper, heat flux in graphene nano ribbons has been studied by using molecular dynamics simulations. It is found that the heat flux runs preferentially along the direction of decreasing width, which demonstrates significant thermal…

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…

In this study, we investigate the thermal rectification and thermal resistance in the hybrid pillared-graphene and graphene (PGG) system. This is done through the classical molecular dynamics simulation (MD) and also with a continuum model.…

Graphene and its derivatives including hexagonal BN are notorious for their large negative thermal expansion over a wide range of temperature which is quite unusual. We attempt to analyze this unusual behavior on the basis of character of…

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…

We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…

Proceeding from the model of a two-dimensional elastic continuum, we describe the characteristic features of thermal expansion of graphene using an approach that goes beyond the quasi-harmonic approximation. The negative value of the…

Graphene and its derivatives distinguish themselves for their large negative thermal expansion even at temperatures as high as 1000K. The linear thermal expansion coefficients (LTEC) of two-dimensional honeycomb structured pure graphene and…

With molecular dynamics simulations, we demonstrate very obvious thermal rectification in large temperature range from 200 to 400 K in nanocone. We also observe that the rectification of nanocone does not depend on the length very…

Thermal rectifiers are devices that have different thermal conductivities in opposing directions of heat flow. The realization of practical thermal rectifiers relies significantly on a sound understanding of the underlying mechanisms of…

Recent theory has predicted large temperature differences between the in-plane (LA and TA) and out-of-plane (ZA) acoustic phonon baths in locally-heated suspended graphene. To verify these predictions, and their implications for…

Nonlinear electrical properties of graphene-based three-terminal nanojunctions are presented. Intrinsic rectification of voltage is observed up to room temperature. The sign and the efficiency of the rectification can be tuned by a gate.…

By using non-equilibrium molecular dynamics simulations(NEMD), the modulation on temperature dependence of thermal conductivity of graphene phononic crystals (GPnCs) are investigated. It is found that the temperature dependence of thermal…

Ab-initio density functional perturbation theory (DFPT) has been employed to study thermodynamical properties of pure and doped graphene sheet and the results have been compared with available theoretical and experimental data. The…

The low rectification ratio limits the application of thermal rectifiers. In this paper, it is found that a series circuit of thermal rectifiers in asymmetric graphene/graphene phononic crystal (GPnC) structures can improve rectification…

In this work, we investigated the effect of knots in the thermal transport of graphene nanoribbons through non-equilibrium molecular dynamics simulations. We considered the cases of one, two, and three knots are present. Temperature jumps…

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…

Defects can significantly degrade the thermal conductivity of ThO2, an advanced nuclear fuel material as well as a surrogate for other fluorite-structured materials. We investigate how point defects in ThO2 impact phonon mode-resolved…