相关论文: High Throughput combinatorial method for fast and …
We calculate thermal transport in the Falicov-Kimball model on an infinite-coordination-number Bethe lattice. We perform numerical calculations of the thermoelectric characteristics and concentrate on finding materials parameters for which…
Lattice thermal conductivities of two SiO$_2$ polymorphs, i.e., $\alpha$-quartz (low) and $\alpha$-cristobalite (low), were studied using first-principles anharmonic phonon calculation and linearized phonon Boltzmann transport equation.…
Intrinsically low lattice thermal conductivity ($\kappa_l$) is a desired requirement in many crystalline solids such as thermal barrier coatings and thermoelectrics. Here, we design an advanced machine-learning (ML) model based on crystal…
Dopants play an important role in improving electrical and thermal transport. In the traditional perspective, a dopant suppresses lattice thermal conductivity kL by adding point defect (PD) scattering term to the phonon relaxation time,…
We investigate the evolution of the cross-plane thermal conductivity $\kappa$ of superlattices (SLs) as interfaces change from perfectly abrupt to totally intermixed, by using non-equilibrium molecular dynamics simulations in combination…
Ultralow glass-like lattice thermal conductivity in crystalline materials is crucial for enhancing energy conversion efficiency in thermoelectrics and thermal insulators. We introduce a universal descriptor for thermal conductivity that…
The thermal conductivity of a model for solid argon is investigated using nonequilibrium molecular dynamics methods, as well as the traditional Boltzmann transport equation approach with input from molecular dynamics calculations, both with…
The magneto-thermal conductivity kappa is calculated for the vortex state of UPd_2Al_3 by assuming horizontal gap nodes. The Green's function method we employed takes into account the effects of supercurrent flow and Andreev scattering on…
We compare two effective phonon theories, which have both been applied recently to study heat conduction in anharmonic lattices. In particular, we study the temperature dependence of the thermal conductivity of the Fermi-Pasta-Ulam model…
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances induced by atomic vibrations are described by the…
With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity…
Understanding heat transport in semiconductors and insulators is of fundamental importance because of its technological impact in electronics and renewable energy harvesting and conversion. Anharmonic Lattice Dynamics provides a powerful…
We demonstrate that at finite density and sufficiently high temperatures, phase-quenched (PQ) lattice simulations combined with perturbation theory provide a new precision approach to determining the thermodynamics of QCD across a wide arc…
Based on first-principles calculations and full iterative solution of the linearized Boltzmann-Peierls transport equation for phonons within three-phonon scattering framework, we characterize the lattice thermal conductivities $\kappa$ of…
We use a magnetothermal resistance method to measure lattice thermal conductivity of pure single crystal metals over a wide range of temperatures. Large transverse magnetic fields are applied to suppress electronic thermal conduction. The…
The temperature dependences of the total, crystal lattice and electronic thermal conductivities were investigated in films of topological insulators p-Bi$_{0.5}$Sb$_{1.5}$Te$_{3}$ and p-Bi$_{2}$Te$_{3}$ formed by discrete and thermal…
Reliable artificial-intelligence models have the potential to accelerate the discovery of materials with optimal properties for various applications, including superconductivity, catalysis, and thermoelectricity. Advancements in this field…
The lattice thermal conductivity of graphene is evaluated using a microscopic model that takes into account the lattice's discrete nature and the phonon dispersion relation within the Brillouin zone. The Boltzmann transport equation is…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
A generalized physical model is introduced to describe the impulsive stimulated scattering (ISS) response of relaxing systems to photothermal excitation in a periodical grating geometry. The proposed approach starts from Debye and…