相关论文: Machine-Learning-based Prediction of Lattice Therm…

To further reduce the lattice thermal conductivity of thermoelectric materials, the technique of embedding nano-inclusions into bulk matrix materials, in addition to point defect scattering via alloying, was widely applied. Differential…

In spite of their relatively high lattice thermal conductivity $\kappa_{\ell}$, the XNiSn (X=Ti, Zr or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that $\kappa_{\ell}$ can be reduced by…

Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…

Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups…

Half-Heusler compounds (space group Fm3m) has garnered increasing attention in recent years in the thermoelectric community. Three decades ago, refractory RNiSn half-Heusler compounds (R represents refractory metals such as Hf, Zr, Ti) were…

In the present work, we propose a self-optimization wavelet-learning method (SO-W-LM) with high accuracy and efficiency to compute the equivalent nonlinear thermal conductivity of highly heterogeneous materials with randomly hierarchical…

Machine Learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed structures. One natural next step is to predict material…

A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…

Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based…

The thermoelectric figure of merit of the Heusler alloy TiFe$_{1.5}$Sb was investigated by first-principles calculations of lattice thermal conductivity. The electronic thermal conductivity, electrical conductivity, and Seebeck coefficient…

Superconductivity is a remarkable phenomenon in condensed matter physics, which comprises a fascinating array of properties expected to revolutionize energy-related technologies and pertinent fundamental research. However, the field faces…

Superconductors have been among the most fascinating substances, as the fundamental concept of superconductivity as well as the correlation of critical temperature and superconductive materials have been the focus of extensive investigation…

We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…

Random forest (RF) regression model is used to predict the lattice constant, magnetic moment and formation energies of full Heusler alloys, half Heusler alloys, inverse Heusler alloys and quaternary Heusler alloys based on existing as well…

As people spend up to 87% of their time indoors, intelligent Heating, Ventilation, and Air Conditioning (HVAC) systems in buildings are essential for maintaining occupant comfort and reducing energy consumption. These HVAC systems in smart…

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…

In silicon, lattice thermal conductivity plays an important role in a wide range of applications such as thermoelectric and microelectronic devices. Grain boundaries (GBs) in polycrystalline silicon can significantly reduce lattice thermal…

Half-Heusler compounds usually exhibit relatively higher lattice thermal conductivity that is undesirable for thermoelectric applications. Here we demonstrate by first-principles calculations and Boltzmann transport theory that the BiBaK…

In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…

Thermodynamics is fundamental for understanding and synthesizing multi-component materials, while efficient and accurate prediction of it still remain urgent and challenging. As a demonstration of the "Divide and conquer" strategy…