相关论文: Heat transport in silicon from first principles ca…

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…

Semi-crystalline polymers have been shown to have greatly increased thermal conductivity compared to amorphous bulk polymers due to effective heat conduction along the covalent bonds of the backbone. However, the mechanisms governing the…

Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement…

We consider phononic heat transport through molecular chains connecting two thermal reservoirs. For relatively short molecules at normal temperatures heat conduction is dominated by the harmonic part of the molecular force-field. We develop…

Non-equilibrium (NE) molecular dynamics (MD), or NEMD, gives a "direct" simulation of thermal conductivity kappa. Heat H(x) is added and subtracted in equal amounts at different places x. After steady state is achieved, the temperature T(x)…

Amorphous silicon (a-Si) is an important thermal-management material and also serves as an ideal playground for studying heat transport in strongly disordered materials. Theoretical prediction of the thermal conductivity of a-Si in a wide…

In this paper, we present a Hamiltonian and thermodynamic theory of heat transport on various levels of description. Transport of heat is formulated within kinetic theory of polarized phonons, kinetic theory of unpolarized phonons,…

Heat transport at nanoscales in semiconductors is investigated with a statistical method. The Boltzmann Transport Equation (BTE) which characterize phonons motion and interaction within the crystal lattice has been simulated with a Monte…

The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…

While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…

The effect on the vibrational and thermal properties of gradually interconnected nanoinclusions embedded in an amorphous silicon matrix is studied using MD simulations. The nanoinclusion arrangement ranges from an aligned sphere array to an…

We apply the Green-Kubo (G-K) approach to obtain the thermal conductivity tensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazocane ($\beta$-HMX) as a function of pressure and temperature from equilibrium molecular dynamics (MD) simulations.…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…

Understanding lattice dynamics and thermal transport in crystalline compounds with intrinsically low lattice thermal conductivity ($\kappa_L$) is crucial in condensed matter physics. In this work, we investigate the lattice thermal…

We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…

We investigate the effect of confinement and orientation on the phonon transport properties of ultra-thin silicon layers of thicknesses between 1 nm-16 nm. We employ the modified valence force field method to model the lattice dynamics and…

Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…

Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in…

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…