相关论文: Energy Transmission across Acoustically Mismatched…
The anharmonic phonon properties of type-I filled inorganic clathrates Ba8 Ga16 Ge30 and Sr8 Ga16 Ge30 are obtained from the first-principles calculations by considering the temperature-dependent sampling of the potential energy surface and…
Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we…
Understanding phonon transport across heterojunctions is important to achieve a wide range of thermal transport properties. Using the McKelvey-Shockley flux method with first-principles modeling, we theoretically investigate the phonon…
Nanostructured materials exhibit low thermal conductivity because of the additional scattering due to phonon-boundary interactions. As these interactions are highly sensitive to the mean free path (MFP) of a given phonon mode, MFP…
A theoretical study of the variation of thermodynamic and transport properties of calamitic liquid crystals across the isotropic-nematic phase transition is carried out by calculating the {\it wavenumber (k) and time (t)} dependent…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
We calculate numerically the normal modes of vibrations in 3D jammed packings of soft spheres as a function of the packing fraction and obtain the energy diffusivity, a spectral measure of transport that controls sound propagation and…
Heat transfer through the interface between a metallic nanoparticle and an electrolyte solution, has great importance in a number of applications, ranging from nanoparticle-based cancer treatments to nanofluids and solar energy conversion…
Microscopic mechanisms of externally controlled reversable heat flow through the carbon nanotube junctions (NJ) are studied theoretically. Our model suggests that the heat is transfered along the tube section ${\cal T}$ by electrons ($e$)…
Normal mode phonon transmissions are studied in carbon nanotubes with the presence of Stone-Wales (SW) defect, using a mode-matching method and through the analysis of symmetry. The calculation shows that the transmission for low group…
We present energy- and charge-resolved measurements of low and hyperthermal energy Na+ ions scattered from a Ag(001) surface. With the primary ion beam oriented along the [110] crystal direction, distinct peaks in the energy distributions…
In this work we study the energy transport in a one-dimensional system composed of two dissimilar Frenkel-Kontorova lattices connected by a time-modulated coupling and in contact with two heat reservoirs operating at different temperature…
At the nanoscale, thermal transport across the interface between two lattice insulators can be described by the transmission of bulk phonons and depends on the crystallographic structure of the interface and the bulk crystal lattice. In…
A semi-analytical model for studying thermal transport at the nanoscale, able to accurately describe both the effect of out of equilibrium transport and the thermal transfer at interfaces, is presented. Our approach is based on the…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
Effects of strong phonon anharmonicity of a type-I clathrate Ba$_{\rm 8}$Ga$_{\rm 16}$Sn$_{\rm 30}$ induced by quadruple-well potential of guest atoms were investigated. Phonon transport including coherent interbranch component was analyzed…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
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…
We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface…
A Full Band Monte Carlo simulator has been developed to consider phonon transmission across interfaces that are perpendicular to the heat flux. This solver of the Boltzmann transport equation which does not require any assumption on the…