Related papers: Lattice thermal conductivity of half-Heuslers with…
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,…
The lattice thermal conductivity ($\kappa_{\ell}$) is a key materials property in power electronics, thermal barriers, and thermoelectric devices. Identifying a wide pool of compounds with low $\kappa_{\ell}$ is particularly important in…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
We perform machine learning (ML) simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from the…
Lattice thermal conductivity (TC) of semiconductors is crucial for various applications, ranging from microelectronics to thermoelectrics. Data-driven approach can potentially establish the critical composition-property relationship needed…
Lattice thermal conductivity ($\kappa_L$) is a key physical property governing heat transport in solids, with direct relevance to thermoelectrics, thermal barrier coatings, and heat management applications. However, while experimental…
Machine learning promises to accelerate the material discovery by enabling high-throughput prediction of desirable macro-properties from atomic-level descriptors or structures. However, the limited data available about precise values of…
Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…
While the effect of intrinsic defects on the electronic properties of half-Heusler compounds has been extensively discussed in literature, their effect on the lattice vibrations has received much less attention, due to the prohibitive…
As the energy problem becomes more prominent, researches on thermoelectric (TE) materials have deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this…
The thermoelectric properties of half-Heusler alloy TiNiSn have been studied for decade, however, theoretical report on its thermal conductivity is still little known, because it is difficult to estimate effectively the lattice thermal…
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…
Thermal conductivity is a fundamental material property but challenging to predict, with less than 5% out of about $10^5$ synthesized inorganic materials being documented. In this work, we extract the structural chemistry that governs…
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…
Compounds of low lattice thermal conductivity (LTC) are essential for seeking thermoelectric materials with high conversion efficiency. Some strategies have been used to decrease LTC. However, such trials have yielded successes only within…
The lattice thermal conductivity ($\kappa_{\rm L} $) is a critical property of thermoelectrics, thermal barrier coating materials and semiconductors. While accurate empirical measurements of $\kappa_{\rm L} $ are extremely challenging, it…
Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and…
The lattice thermal conductivity (LTC) of ZrSe$_2$, a typical layered transition metal disulfide, has been calculated using a hybrid approach that combines force field molecular dynamics (MD) simulation and Boltzmann transport equation…
Prediction models of lattice thermal conductivity have wide applications in the discovery of thermoelectrics, thermal barrier coatings, and thermal management of semiconductors. kL is notoriously difficult to predict. While classic models…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…