Related papers: Phonon transmission across Mg2Si/Mg2Si1-xSnx inter…
We report that single interatomic potential, developed using Gaussian regression of density functional theory calculation data, has high accuracy and flexibility to describe phonon transport with ab initio accuracy in two different…
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…
The transmission of acoustic phonons is an important element in the design and performance of nano-mechanical devices operating in the mesoscopic limit. Analytic expressions for the power transmission coefficient, T, exist only in the…
Phonon reflection and transmission at the interfaces plays a fundamental role in cryogenic particle detectors, in which the optimization of the phonon signal at the sensor (in case of phonon-mediated detectors) or the minimization of the…
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…
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…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function…
We review calculations and measurements of the phonon-dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with the experimental data since the long-range character…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
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…
Due to the rapid development of micro- and nano-manufacturing and electronic devices, heat transfer at the transition regime between radiation and conduction becomes increasingly important. Recent work has demonstrated the importance of…
Thermal transport of nanocrystalline Si is of great importance for the application of thermoelectrics. A better understanding of the modal thermal conductivity of nanocrystalline Si will be expected to benefit the efficiency of…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
Mode space approach has been used so far in NEGF to treat phonon scattering for computational efficiency. Here we perform a more rigorous quantum transport simulation in real space to consider interband scatterings as well. We show a…
We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the Non-Equilibrium Green's Function (NEGF) coupled with…
A temperature-dependent approach involving Green-Kubo equilibrium atomic and spin dynamics (GKEASD) is reported to assess phonon and magnon thermal transport processes accounting for phonon-magnon interactions. Using body-center cubic (BCC)…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Phonon-mediated thermal conductivity, which is of great technological relevance, fundamentally arises due to anharmonic scattering from interatomic potentials. Despite its prevalence, accurate first-principles calculations of thermal…