Related papers: High-Throughput Computational Screening of thermal…
Systemic optimization of thermoelectric materials is arduous due to their conflicting electrical and thermal properties. A strategy based on Design of Experiments and machine learning is developed to optimize the thermoelectric efficiency…
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…
Graphene aerogel (GA) is a promising material for thermal management applications across many fields due to its lightweight and thermally insulative properties. However, standard values for important thermal properties, such as thermal…
One long-standing and crucial issues in the study of quasicrystals has been to identify the physical properties characteristic of quasicrystals. The large positive temperature coefficient of thermal conductivity at temperatures above room…
Thermoelectric properties of Half Heusler alloys are predicted by adopting an ensemble modelling approach, specifically the stacking model integrated using Random Forest and XGBoost scheme. Leveraging a diverse dataset encompassing thermal…
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…
A new model for predicting the effective thermal conductivity of polycrystalline materials is presented. In contrast to existing models, our new model is based on the thin-interface description of grain boundaries (GBs) and treats GBs as an…
The non-Abelian analog of electrical conductivity at high temperature has previously been known only at leading logarithmic order: that is, neglecting effects suppressed only by an inverse logarithm of the gauge coupling. We calculate the…
The Debye mass sets a scale for the screening of static charges and the scattering of fast charges within a gauge plasma. Inspired by its potential cosmological applications, we determine a QCD Debye mass at 2-loop order in a broad…
In this study methods of statistical thermodynamics were applied to white tin - grey tin equilibrium to find if there is any correlation between Debye temperature of an additive and its effect on the equilibrium. Gibbs free energy of the…
The half-Heusler compound has drawn attention in a variety of fields as a candidate material for thermoelectric energy conversion and spintronics technology. This is because it has various electronic structures, such as semi-metals,…
Decades of analytic and computational work have demonstrated that a charge immersed in a hot plasma is screened. For both Abelian and non-Abelian interactions, the characteristic screening length $1/m_D$ is set by the so-called Debye mass…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
We present a new method for calculating the temperature profile in high explosive (HE) material using a Convolutional Neural Network (CNN). To train/test the CNN, we have developed a hybrid experiment/simulation method for collecting…
We propose a size-consistent Gr\"uneisen-quasiharmonic approach (GQA) to calculate the lattice thermal conductivity $\kappa_l$ where the Gr\"uneisen parameters that measure the degree of phonon anharmonicity are calculated directly using…
Finding amorphous polymers with higher thermal conductivity is important, as they are ubiquitous in heat transfer applications. With recent progress in material informatics, machine learning approaches have been increasingly adopted for…
We present a method to calculate the power spectral density of Brownian noise in complex optomechanical systems using Levin's approach of virtual pressure and present first mechanical loss measurements for high-purity GaAs over a wide…
Results are presented of a full leading-order evaluation of the shear viscosity, flavor diffusion constants, and electrical conductivity in high temperature QCD and QED. The presence of Coulomb logarithms associated with gauge interactions…
Thermal conductivities are routinely calculated in molecular dynamics simulations by keeping the boundaries at different temperatures and measuring the slope of the temperature profile in the bulk of the material, explicitly using Fourier's…
Thermal management materials are of critical importance for engineering miniaturized electronic devices, where theoretical design of such materials demands the evaluation of thermal conductivities which are numerically expensive. In this…