Related papers: Understanding Divergent Thermal Conductivity in Si…
Nanoscale defects such as dislocations, have a significant impact on the phonon thermal transport properties in non-metallic materials. To unravel these effects, understanding of defect phonon modes is essential. Herein, at the atomic…
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…
Thermal conductivities (TCs) of the vast majority of amorphous polymers are in a very narrow range, 0.1 $\sim$ 0.5 Wm$^{-1}$K$^{-1}$, although single polymer chains possess TC of orders-of-magnitude higher. Entanglement of polymer chains…
The heat transfer properties of the organic molecular crystal ${\alpha}$-RDX were studied using three phonon-based thermal conductivity models. It was found that the widely used Peierls-Boltzmann model for thermal transport in crystalline…
We investigate phonon thermal transport of fullerene-based single-molecule junctions by employing classical molecular dynamics simulations. The thermal conductances of fullerene monomers, dimers, and trimers are computed through three…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
We calculate the heat flux and electron-phonon thermal conductance in a disordered graphene sheet, going beyond a Fermi's Golden rule approach to fully account for the modification of the electron-phonon interaction by disorder. Using the…
We present computational data on the thermal conductivity of nonlinear waves in disordered chains. Disorder induces Anderson localization for linear waves and results in a vanishing conductivity. Cubic nonlinearity restores normal…
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…
Amorphous materials are also distinguished from crystals by their thermal properties. The structural disorder seems to be responsible both for a significant increase in heat capacity compared to crystals of the same composition, but also…
We report the first study on the thermal behaviour of the stiffness of individual carbon nanotubes, which is achieved by measuring the resonance frequency of their fundamental mechanical bending modes. We observe a reduction of the Young's…
This paper is devoted to the derivation of a macroscopic fractional diffusion equation describing heat transport in an anharmonic chain. More precisely, we study here the so-called FPU-$\beta$ chain, which is a very simple model for a…
The thermal conductivities k of wurtzite InxGa1-xN are investigated using equilibrium molecular dynamics (MD) method. The k of InxGa1-xN rapidly declines from InN (k_InN = 141 W/mK) or GaN (k_GaN = 500 W/mK) to InxGa1-xN, and reaches a…
This work relaxes the assumption of point particles prevalent in the study of thermal transport characteristics in $\Phi^4$ chains. The particles of the modified chain, henceforth termed as the $\Phi^{4C}$ chain, can collide with each…
In this work, the effects of Si/Al ratio and moisture content on thermal transport in sustainable geopolymers has been comprehensively investigated by using the molecular dynamics simulation. The thermal conductivity of geopolymer systems…
The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
The recent studies on the anomalous Hall effect (AHE) have revealed an intrinsic relationship between the topological band structure and the experimentally observed transverse conductivity. Consequently, this has led to a heightened focus…
Systems in which the heat flux depends on the direction of the flow are said to present thermal rectification. This effect has attracted much theoretical and experimental interest in recent years. However, in most theoretical models the…