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

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 investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…

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…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…

Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…

We demonstrate that a high-dimensional neural network potential (HDNNP) can predict the lattice thermal conductivity of semiconducting materials with an accuracy comparable to that of density functional theory (DFT) calculation. After a…

Nanostructuring has spurred a revival in the field of direct thermoelectric energy conversion. Nanograined materials can now be synthesized with higher figures of merit (ZT) than the bulk counterparts. This leads to increased conversion…

Ternary intermetallic half-Heusler (HH) compounds (XYZ) with 18 valence electron count viz. ZrCoSb, ZrNiSn, and ZrPdSn, have revealed promising thermoelectric properties. Exemplarily, it has been experimentally observed that a slight change…

The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…

We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. Thiseffect can provide tunable spintronics properties. Using the density functional theory (DFT) withreliable implementations of the electron…

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…

In this paper, a multiple-relaxation-time lattice Boltzmann model with an off-diagonal collision matrix was adopted to predict the effective thermal conductivities of the anisotropic heterogeneous materials whose components are also…

Ternary half-Heusler compounds with widely tunable electronic structures, present a new platform to discover topological insulators. Due to time-consuming computations and synthesis procedures, the identification of new topological…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

Calculations of heat transport in crystalline materials have recently become mainstream, thanks to machine-learned interatomic potentials that allow for significant computational cost reductions while maintaining the accuracy of…

This paper proposes a new methodological framework within which the heat conductance in 1D lattices can be studied. The total process of heat conductance is separated into two parts where the first one is the equilibrium process at equal…

The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equation, has gained increasing popularity. In this…

Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…

High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…

First-principles prediction of lattice thermal conductivity $\kappa_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and…