相关论文: Thermal conductivity calculation in anisotropic cr…

Non-equilibrium (NE) molecular dynamics (MD), or NEMD, gives a "direct" simulation of thermal conductivity kappa. Heat H(x) is added and subtracted in equal amounts at different places x. After steady state is achieved, the temperature T(x)…

We developed a novel contactless frequency-domain approach to study thermal transport, which is particularly convenient when thermally anisotropic materials are considered. The method is based on a similar line-shaped heater geometry as…

Thermal transport coefficient $\kappa$ is an important property that often dictates broad applications of a polymeric material, while at the same time its computation remains challenging. In particular, classical simulations overestimate…

The thermal conductivity of nanometric objects or nanostructured materials can be determined using non equilibrium molecular dynamics (NEMD) simulations. The technique is simple in its principle, and resembles a numerical guarded hot plate…

We report the measurements of the thermal conductivity ($\kappa$) of iron (Fe) and nickel (Ni) at high pressures and high temperatures. $\kappa$ values are estimated from the temperature measurements across the sample surface in a laser…

Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…

Thermal conductivity coefficient $\kappa$ measures the ability of a material to conduct a heat current. In particular, $\kappa$ is an important property that often dictates the usefulness of a material over a wide range of environmental…

The thermal conductivities of beta-Ga2O3 single crystals along four different crystal directions were measured in the temperature range of 80-495K using the time domain thermoreflectance (TDTR) method. A large anisotropy was found. At room…

We study the thermal transport properties of three CaF$_{2}$ polymorphs up to a pressure of 30 GPa using first-principle calculations and an interatomic potential based on machine learning. The lattice thermal conductivity $\kappa$ is…

$\beta-Ga_2O_3$ is a promising material candidate for next-generation high power devices even as its low thermal conductivity ($\kappa$) limits utilization due to an inability to sufficiently dissipate heat. Despite its importance, a…

Measuring the thermal conductivity ($\kappa$) of water at extreme conditions is a challenging task and few experimental data are available. We predict $\kappa$ for temperatures and pressures relevant to the conditions of the Earth mantle,…

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…

The thermal conductivities ($\kappa$) of bulk and thin-film $\alpha$-Al$_2$O$_3$ are calculated from first principles using both the local density approximation (LDA), and the generalized gradient approximation (GGA) to exchange and…

We report measurements of the in-plane thermal conductivity ($\kappa$) of YBa_2Cu_4O_8 (Y-124) single crystals in the temperature range $4K\leq T\leq 300K$ and compare them with previous results on YBa_2Cu_3O_{6+x} (Y-123). For transport…

Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium…

Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and…

Recently discovered double gamma/beta ({\gamma}/\b{eta}) polymorph Ga2O3 structures constitute a class of novel materials providing an option to modulate functional properties across interfaces without changing chemical compositions of…

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…

We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…

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…