Related papers: Unlocking Thermoelectric Potential: A Machine Lear…
First principles studies were performed in order to find out the possibility of inducing half-metallicity in Heusler Compound CoFeMnSb, by means of alloying it with 3d-transition metal elements. Proper alloying element is selected through…
The thermoelectric properties of a semiconduct quantum dot chain (SQDC) connected to metallic electrodes are theoretically investigated in the Coulomb blockade regime. An extended Hubbard model is employed to simulate the SQDC system…
The quest for efficient and sustainable green energy solutions has led to a growing interest in half Heusler alloys, particularly for thermoelectric and spintronic applications. This study investigates the multifaceted nature of cobalt…
Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
Topological Insulators are the best thermoelectric materials involving a sophisticated physics beyond their solid state and electronic structure. We show that exists a topological contribution to the thermoelectric effect that arise between…
We introduce the use of Crystal Graph Convolutional Neural Networks (CGCNN), Fully Connected Neural Networks (FCNN) and XGBoost to predict thermoelectric properties. The dataset for the CGCNN is independent of Density Functional Theory…
In studying compensated semimetals, the two-band model has proven extremely useful in capturing electrical conductivity under magnetic field, as a function of density and mobility of electron-like and hole-like carriers. However, it rarely…
The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…
Gas cooling and heating functions play a crucial role in galaxy formation. But, it is computationally expensive to exactly compute these functions in the presence of an incident radiation field. These computations can be greatly sped up by…
The thermoelectric power S is studied within the one-dimensional Hubbard model using the linear response theory and the numerical exact-diagonalization method for small systems. While both the diagonal and off-diagonal dynamical correlation…
We report a study of structural, magnetic, heat capacity and thermoelectric properties of a Rubased Heusler alloy, Ru2TiGe. The magnetic measurements reveal that at higher temperatures, diamagnetic and Pauli paramagnetic contributions…
The Seebeck effect describes the generation of an electric potential in a conducting solid exposed to a temperature gradient. Besides fundamental relevance in solid state physics, it serves as a key quantity to determine the performance of…
In the pursuit of developing high-temperature alloys with improved properties for meeting the performance requirements of next-generation energy and aerospace demands, integrated computational materials engineering (ICME) has played a…
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann…
Ensembling is a powerful technique for improving the accuracy of machine learning models, with methods like stacking achieving strong results in tabular tasks. In time series forecasting, however, ensemble methods remain underutilized, with…
In this work, we have proposed a data-driven screening framework combining the interpretable machine learning with high-throughput calculations to identify a series of metal oxides that exhibit both high-temperature tolerance and high power…
High-entropy alloys (HEAs) stand out between multi-component alloys due to their attractive microstructures and mechanical properties. In this investigation, molecular dynamics (MD) simulation and machine learning were used to ascertain the…
In the last few decades, the study of topological materials has been carried out on an extensive scale. Half-Heusler alloys are well known for their topological behaviours. In this work, we present a detailed study of topological properties…
Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been…