Related papers: Thermal transport across grain boundaries in polyc…
Graphene has drawn wide attention due to its exceptional thermal conductivity but complete understanding of thermal characteristics of polycrystalline graphene is still elusive to date. For the first time, herein, we have systematically…
Thermal transport behavior in silicene nanotubes has become more important due to the application of these promising nanostructures in the engineering of next-generation nanoelectronic devices. We apply non-equilibrium molecular dynamics…
Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. In this work, we employ extensive…
We have investigated the grain boundary scattering effect on the thermal transport behavior of uranium dioxide (UO$_2$). The polycrystalline samples having different grain-sizes (0.125, 1.8, and 7.2 $\mu$m) have been prepared by spark…
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…
The thermal boundary resistance (Kapitza resistance) of (001) twist grain boundaries in silicon nanowires depends on the mismatch angle. This dependence is systematically investigated by means of nonequilibrium molecular dynamics…
We study heat transport across individual grain boundaries in suspended monolayer graphene using extensive classical molecular dynamics (MD) simulations. We construct bicrystalline graphene samples containing grain boundaries with symmetric…
Features of thermal transport in multilayered porous silicon nanostructures are considered. Such nanostructures were fabricated by electrochemical etching of monocrystalline Si substrates by applying periodically changed current density.…
We use a phase field crystal model to generate large-scale bicrystalline and polycrystalline single-layer hexagonal boron nitride (h-BN) samples and employ molecular dynamics (MD) simulations with the Tersoff many-body potential to study…
Controlling thermal energy transfer at the nanoscale has become critically important in many applications and thermal properties since it often limits device performance. In this work, we study the effects on thermal conductivity arising…
We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate the thermal transport of silicene bilayers within the framework of equilibrium molecular dynamics simulations. The…
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…
The thermal conductivity (k) of polycrystalline silicon carbide thin films is relevant for thermal management in emerging silicon carbide applications like MEMS and optoelectronic devices. In such films k can be substantially reduced by…
Strain engineering is one of the most promising and effective routes toward continuously tuning the electronic and optic properties of materials, while thermal properties are generally believed to be insensitive to mechanical strain. In…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
Silicon dioxide and silicon (SiO$_{2}$/Si) interface plays a very important role in semiconductor industry. However, at nanoscale, its interfacial thermal properties haven't been well understood so far. In this paper, we systematically…
We investigate the influence of grain boundaries (GBs), line defects (LDs), and chirality on thermal transport in graphene using non-equilibrium Green's functions. At room temperature the ballistic thermal conductance is ~4.2 GW/m^2/K, and…
We study the conduction of heat across a narrow solid strip trapped by an external potential and in contact with its own liquid. Structural changes, consisting of addition and deletion of crystal layers in the trapped solid, are produced by…
The Kapitza or thermal boundary resistance (TBR), which limits heat dissipation from a thin film to its substrate, is a major factor in the thermal management of ultrathin nanoelectronic devices and is widely assumed to be a property of…
The thermal conductivity study on the pyrochlore structured ceramics is important for utilization of these materials as an inert matrix fuel, electrolytes for oxide fuel cell and thermal barrier coating. The impact of porosity, structural…