相关论文: Uncertainty quantification of thermal conductiviti…
Amorphous silicon (a-Si) is an important thermal-management material and also serves as an ideal playground for studying heat transport in strongly disordered materials. Theoretical prediction of the thermal conductivity of a-Si in a wide…
Ensembles of General Circulation Models (GCMs) are the primary tools for investigating climate sensitivity, projecting future climate states, and quantifying uncertainty. GCM ensembles are subject to substantial uncertainty due to model…
The Green-Kubo lattice thermal conductivity computed using the full classical heat current of a crystalline solid is compared with results obtained from the quadratic component of the heat current and from the commonly used Peierls heat…
Thermal conductivity of hadron matter is studied using a microscopic transport model, which will be used to simulate ultra-relativistic heavy ion collisions at different energy densities, namely the Ultra-relativistic Quantum Molecular…
The thermodynamic uncertainty relation originally proven for systems driven into a non-equilibrium steady state (NESS) allows one to infer the total entropy production rate by observing any current in the system. This kind of inference…
This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…
An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium…
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.…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using…
Atomistic simulations often rely on interatomic potentials to access greater time- and length- scales than those accessible to first principles methods such as density functional theory (DFT). However, since a parameterised potential…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
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…
In this study, the transport properties, such as diffusivity, viscosity, and thermal conductivity, of 4He at the gaseous phase are computed for state points in the temperature range of 10 K to 150 K and pressure range of 0.10 MPa (1 atm) to…
The European Lead-Cooled Training Reactor (ELECTRA) has been proposed as a training reactor for fast systems within the Swedish nuclear program. It is a low-power fast reactor cooled by pure liquid lead. In this work, we propagate the…
Uncertainty quantification is crucial to assess prediction quality of a machine learning model. In the case of Extreme Learning Machines (ELM), most methods proposed in the literature make strong assumptions on the data, ignore the…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
We derive a universal thermodynamic uncertainty relation for Fermionic coherent transport, which bounds the total rate of entropy production in terms of the mean and fluctuations of a single particle current. This bound holds for any…