相关论文: API Phonons: Python Interfaces for Phonon Transpor…

We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…

This work presents recent the progress in the development of the Concurrent Atomistic-Continuum (CAC) method for coarse-grained space- and time-resolved atomistic simulations of phonon transport. Application examples, including heat pulses…

Within the framework of the unified theory thermal transport model, the competing contributions of coherent and incoherent terms create a trade-off relationship, posing substantial challenges to achieving a reduction in overall $\rm…

Heat conduction by phonons is a ubiquitous process that incorporates a wide range of physics and plays an essential role in applications ranging from space power generation to LED lighting. Heat conduction has been studied for over two…

As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter,…

Phononless plasmon assisted transport through a long disordered array of finite length quantum wires is investigated analytically. Two temperature regimes, the low- and the high-temperature ones, with qualitatively different temperature…

We study coherent phonon transport through organic, \pi-conjugated molecules. Using first principles calculations and Green's function methods, we find that the phonon transmission function in cross-conjugated molecules, like meta-connected…

Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…

We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are…

The Boltzmann transport equation (BTE) has proven indispensable in elucidating quasiballistic heat dynamics. Experimental observations of nondiffusive thermal transients, however, are interpreted almost exclusively through purely diffusive…

Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…

In this paper, we examine the application of an ideal phonon-hydrodynamic material as the heat transfer medium between two non-hydrodynamic contacts with a finite temperature difference. We use the integral-equation approach to solve a…

G4CMP simulates phonon and charge transport in cryogenic semiconductor crystals using the Geant4 toolkit. The transport code is capable of simulating the propagation of acoustic phonons as well as electron and hole charge carriers.…

Phonon transmission across interfaces of dissimilar materials has been studied intensively in the recent years by using atomistic simulation tools owing to its importance in determining the effective thermal conductivity of nanostructured…

The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…

A new method is introduced for calculation of interfacial thermal resistance in the case of heat transport through the interface by phonons. A unique feature of the method is taking into account all the consequences of a non-equilibrium…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

Unlike classical heat diffusion at the macroscale, nanoscale heat transport can occur without energy dissipation because phonons can travel in straight lines for hundreds of nanometres. Despite recent experimental evidence of such ballistic…

First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…

A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called…