相关论文: Molecular dynamics simulation for heat transport i…
In this work we present a molecular dynamics investigation of thermal transport in a silica-gallium nitride nanocomposite. A surprising enhancement of the thermal conductivity for crystalline volume fractions larger than 5% is found, which…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
Porous nanowires (NWs) with tunable thermal conductance are examined as a candidate for thermoelectric (TE) devices with high efficiency (ZT). Thermal conductance of porous Si and Ge NWs is calculated using the complete phonon dispersion…
The effect of geometrical confinement, atomic position and orientation of Silicon nanowires (SiNWs) on their thermal properties are investigated using the phonon dispersion obtained using a Modified Valence Force Field (MVFF) model. The…
Heat dissipation is a very critical problem for designing nano-functional devices, including MoS2/Graphene heterojunctions. In this paper we investigate thermal transport in MoS2/Graphene hybrid nanosheets under various heating conditions,…
We performed ab-initio driven density functional theory-based high throughput computations to search for materials with low thermal conductivity and high thermal transport anisotropy. We shortlisted a pool of 429 stable ternary…
Thermal transport property of homogeneous twisted molybdenum disulfide (MoS$_2$) is investigated using non-equilibrium molecular dynamics simulations with the state-of-art force fields. The simulation results demonstrate that the…
The thermal properties of a suspended metallic single-wall carbon nanotube (SWNT) are extracted from its high-bias (I-V) electrical characteristics over the 300-800 K temperature range, achieved by Joule self-heating. The thermal…
Room-temperature quasi-ballistic electron transport in double-wall carbon nanotubes (DWNT) is demonstrated. Conductance dependence on the length was measured by submerging DWNTs into liquid mercury. The conductance plots show plateaus,…
We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1-10nm . We use the modified valence force field method to compute the phononic dispersion, and extract the density of states,…
Miniaturization of electronic devices aims at manufacturing ever smaller products, from mesoscopic to nanoscopic sizes. This trend is challenging because the increased levels of dissipated power demands a better understanding of heat…
Heat flow in nanomaterials is an important area of study, with both fundamental and technological implications. However, little is known about heat flow in two-dimensional (2D) devices or interconnects with dimensions comparable to the…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
We investigate systematically the impacts of heat bath used in molecular dynamics simulations on heat conduction in nanostructures exemplified by Silicon Nanowires (SiNWs) and Silicon/Germanium nano junction. It is found that multiple…
The thermal conductivity of a crystal is sensitive to the presence of surfaces and nanoscale defects. While this opens tremendous opportunities to tailor thermal conductivity, a true "phonon engineering" of nanocrystals for a specific…
Dimensional dependence of thermal conductance at low temperatures in nanowires is studied using the nonequilibrium Green's function (NEGF) method. Our calculation shows a smooth dimensional crossover of thermal conductance in nanowire from…
Realizing tunable functional materials with built-in nanoscale heat flow directionality represents a significant challenge that could advance thermal management strategies. Here we use spatiotemporally-resolved thermoreflectance to…
This chapter introduces the thermal conductivity of a novel one-dimensional carbon nanostructure - diamond nanothread. It starts by introducing the family of the diamond nanothread as acquired from density functional theory calculations and…
We present a study of the phononic thermal conductivity of isotopically disordered carbon nanotubes. In particular, the behavior of the thermal conductivity as a function of the system length is investigated, using Green's function…