相关论文: Thermal conductivity of 3C-SiC from configuration …
Thermal transport in complex solids is governed by local structure, defects, and anisotropy, yet most continuum models still rely on oversimplified, homogenized conductivities. Here, we bridge atomistic and continuum descriptions by…
Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…
Understanding phonon and charge propagation in superconducting devices plays an important role in both performing low-threshold dark matter searches and limiting correlated errors in superconducting qubits. The Geant4 Condensed Matter…
Phonon measurements in the A15-type superconductors were complicated in the past because of the unavailability of large single crystals for inelastic neutron scattering, e.g., in the case of Nb$_3$Sn, or unfavorable neutron scattering…
Pump-probe optical methods like transient grating spectroscopy (TGS) enable rapid, nondestructive thermoelastic property measurements. But, in phonon-dominated ceramics, they can underpredict bulk thermal diffusivity when long mean free…
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…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
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.…
An efficient order$-N$ real-space Kubo approach is developed for the calculation of the thermal conductivity of complex disordered materials. The method, which is based on the Chebyshev polynomial expansion of the time evolution operator…
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…
The discovery of high critical temperature T_{c} superconductivity in highly compressed H_{3}S has opened up the question of searching for strong electron-phonon coupling in the hydrides outside the transition metal series. The specific…
Silicon carbide silicon carbide (SiC SiC) composites are often used in oxidizing environments at high temperatures. Measurements of the thermal conductance of the oxide layer provide a way to better understand the oxidation process with…
The thermo-electrical properties of a complex silicon cantilever structure used in thermal scanning probe lithography are modeled based on well established empirical laws for the thermal conductivity in silicon, the electrical conductivity…
An approach to compute the anharmonic peaks of the phonon dispersion curves through the ab initio calculated Hellmann-Feynman forces from a series of supercells with realistic atomic displacements of all atoms, which correspond to a given…
Thermal management at silicon-diamond interface is critical for advancing high-performance electronic and optoelectronic devices. In this study, we calculate the interfacial thermal conductance between silicon and diamond using machine…
The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for…
There has been great interest in two-dimensional materials, beyond graphene, for both fundamental sciences and technological applications. Silicene, a silicon counterpart of graphene, has been shown to possess some better electronic…
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with…
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…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…