相关论文: Uncertainty quantification of thermal conductiviti…
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…
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…
Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems…
In equilibrium molecular dynamics, Einstein relation can be used to calculate the thermal conductivity. This method is equivalent to Green-Kubo relation and it does not require a derivation of an analytical form for the heat current.…
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…
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…
In this article, we compare the results of non-equilibrium (NEMD) and equilibrium (EMD) molecular dynamics methods to compute the thermal conductance at the interface between solids. We propose to probe the thermal conductance using…
In a previous paper [Physical Review B \textbf{103}, 035417 (2021)], we showed that the equilibrium molecular dynamics (EMD) method can be used to compute the apparent thermal conductivity of finite systems. It has been shown that the…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the one component plasma (OCP) via the Green-Kubo formalism over a broad range of Coulomb coupling strength, $0.1\le\Gamma\le180$. These…
Ab initio Green-Kubo (aiGK) simulations of heat transport in solids allow for assessing lattice thermal conductivity in anharmonic or complex materials from first principles. In this work, we present a detailed account of their practical…
In this study, we derive the heat flux formula for the Allegro model, one of machine-learning interatomic potentials using the equivariant deep neural network, to calculate lattice thermal conductivity using the homogeneous non-equilibrium…
The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
Thermal conductivity of a model glass-forming system in the liquid and glass states is studied using extensive numerical simulations. We show that near the glass transition temperture, where the structural relaxation time becomes very long,…
We study the conductivities $\sigma$ of (i) the equilibrium isochoric state ($\sigma_{\rm is}$), (ii) the equilibrium isobaric state ($\sigma_{\rm ib}$), and also the (iii) non-equilibrium ultrafast matter (UFM) state ($\sigma_{\rm uf}$)…
Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane and the binary mixtures argon+krypton and argon+methane were determined by equilibrium molecular dynamics with the Green-Kubo method. The fluids were…