相关论文: A first-principles study on the phonon transport i…
Many crystals, such as lanthanum zirconate (La2Zr2O7), exhibit a flat temperature dependence of thermal conductivity at elevated temperatures. This phenomenon has recently been attributed to the inter-band phonon tunneling (or diffuson)…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
In ballistic transport, heat carriers such as phonons travel through the solid without any scattering or interaction. Therefore, there is no temperature gradient in the solid, which seems to transport the heat without getting heated itself.…
It is textbookly regarded that phonons, i.e., an energy quantum of propagating lattice waves, are the main heat carriers in perfect crystals. As a result, in many crystals, e.g., bulk silicon, the temperature-dependent thermal conductivity…
Due to potential applications in nano- and opto-electronics, two-dimensional (2D) materials have attracted tremendous interest. Their thermal transport properties are closely related to the performance of 2D materials-based devices. Here,…
Fundamental understanding of thermal transport in compounds with ultra-low thermal conductivity remains challenging, primarily due to the limitations of conventional lattice dynamics and heat transport models. In this study, we investigate…
We numerically investigate thermal transport at solid-solid interfaces with graded intermediate layers whose masses vary exponentially from one side to the other. Using Non-Equilibrium Green's Function and Non-Equilibrium Molecular Dynamics…
Understanding the mechanisms of thermal conduction in graphene is a long-lasting research topic, due to its high thermal conductivity. Peierls-Boltzmann transport equation (PBTE) based studies have revealed many unique phonon transport…
Fine-tuning the functional properties of nanomaterials is crucial for technological applications. Superlattices, characterized by periodic repetitions of two or more materials in different dimensions, have emerged as a promising area of…
We derive expressions for energy flow in terms of lattice normal mode coordinates and energy transmission involving reduced group velocities. With a version of Landauer formula appropriate for lattice dynamic approach, the phonon…
Modeling the high-$T$ paramagnetic state of bulk UO$_2$ by a non-spin-polarized calculation and neglecting the Hubbard-U correction for the $f$ electrons in U atoms, the lattice thermal conductivity of bulk UO$_2$ is investigated by the…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
Two-dimensional gallium nitride (2D-GaN) has great potential in power electronics and optoelectronics. Heat dissipation is a critical issue for these applications of 2D-GaN. Previous studies showed that higher-order phonon-phonon scattering…
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…
We systematically investigated the phonon and electron transport properties of monolayer InSe and its Janus derivatives including monolayer In2SSe and In2SeTe by first-principles calculations. The breaking of mirror symmetry produce a…
We present experimental and theoretical investigations of phonon thermal transport in (LaMnO$_3$)$_m$/(SrMnO$_3$)$_n$ superlattices (LMO/SMO SLs) with the thickness of individual layers $m,n = 3 - 10\;$ u.c. and the thickness ratio $m/n =…
We calculate the phonon thermal conductivity of various moir\'e bilayer systems using a continuum approach and the semiclassical transport theory. When the twist angle is close to 0, we observe a significant reduction of thermal…
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Os and Ru calculated within the quasi-harmonic approximation, including Gruneisen parameters, temperature-dependent lattice parameters, thermal…
The thermal conductance by phonons of a quasi-one-dimensional solid with isotope or defect scattering is studied using the Landauer formalism for thermal transport. The conductance shows a crossover from localized to Ohmic behavior, just as…