相关论文: Site-projected Thermal Conductivity: Application t…
The poor thermal conductivity of bulk polymers may be enhanced by combining them with high thermal conductivity materials such as carbon nanotubes. Different from random doping, we find that the aligned carbon nanotube-polyethylene…
Pure amorphous solids are traditionally considered to set the lower bound of thermal conductivity due to their disordered atomic structure that impedes vibrational energy transport. However, the lower limits for thermal conductivity in…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
Strongly disordered and strongly interacting quantum critical points are difficult to access with conventional field theoretic methods. They are, however, both experimentally important and theoretically interesting. In particular, they are…
Understanding and controlling heat transport in molecular junctions would provide new routes to design nanoscale coupled electronic and phononic devices. Using first principles full quantum calculations, we tune thermal conductance of a…
The amorphous solids can be theoretically modeled by anharmonic disordered lattices. However, most of theoretical studies on thermal conductivity in anharmonic disordered lattices only focus on the potentials of hard-type (HT)…
Thermal transport is a fundamental mechanism of energy transfer process quite distinct from wave propagation phenomena. It can be manipulated well beyond the possibilities offered by natural materials with a new generation of artificial…
Accurate prediction of rock thermal conductivity under in-situ conditions is essential for characterizing subsurface heat flow. This study presents a numerical framework based on the Lattice Element Method (LEM) for simulating the effective…
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using…
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…
We develop an effective medium model of thermal conductivity that accounts for both percolation and interface scattering. This model accurately explains the measured increase and decrease of thermal conductivity with loading in composites…
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…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation.…
Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge…
The presence of twist angles between layers of two-dimensional materials has a profound impact on their physical properties. Turbostratic multilayer graphene is a system containing a distribution of rotational stacking faults, and these…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
We have investigated thermal conductivity of graphene laminate films deposited on polyethylene terephthalate substrates. Two types of graphene laminate were studied - as deposited and compressed - in order to determine the physical…
All-carbon heterostructures have been produced recently via focused ion beam patterning of single layer graphene. Amorphized graphene is similar to a graphene sheet in which some hexagons are replaced by a combination of pentagonal,…
In this work, electrically and thermally conductive poly (butylene terephthalate) nanocomposites were prepared by in-situ ring-opening polymerization of cyclic butylene terephthalate (CBT) in presence of a tin-based catalyst. One type of…
We investigated the accelerated prediction of the thermal conductivity of materials through end- to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we…