相关论文: Quantifying Modal Thermal Conductivity in Amorphou…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
Here we examine the role of the amorphous insulating substrate in the thermal relaxation in thin NbN, InO$_x$, and Au/Ni films at temperatures above 5 K. The studied samples are made up of metal bridges on an amorphous insulating layer…
The electronic and optical conductivities for anisotropic tilted Dirac semimetals are calculated using the Kubo formula. As in graphene, it is shown that the minimal conductivity is sensitive to the order in which the temperature, frequency…
We derive the thermal conductivities of one-dimensional harmonic and anharmonic lattices with self-consistent heat baths (BRV lattice) from the Single-Mode Relaxation Time (SMRT) approximation. For harmonic lattice, we obtain the same…
Equilibrium molecular dynamics (EMD) simulations along with the Green-Kubo formula have been widely used to calculate lattice thermal conductivities. Previous studies, however, focused primarily on the calculated thermal conductivities,…
Non-diffusive thermal transport has gained extensive research interest recently due to its important implications on fundamental understanding of material phonon mean free path distributions and many nanoscale energy applications. In this…
The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids. However, a microscopic understanding of the mechanisms active in strong thermal insulators is lacking. In this letter, we classify 465 experimentally…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
We establish an approach to compute linear-response functions to elucidate heat waves and non-local thermal transport. The theory is able to describe the response of a system to external heat sources that are nonuniform in space and time.…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
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…
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
Thermal conductivities are routinely calculated in molecular dynamics simulations by keeping the boundaries at different temperatures and measuring the slope of the temperature profile in the bulk of the material, explicitly using Fourier's…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
In the present work we have performed an ab initio calculation of vibrational properties of CuTe2O5 by means of density functional theory method. One has compared calculated values with known experimental data on Raman and infrared…
Using a realistic model, the mode Gruneisen parameters and the temperature dependent coefficient of linear thermal expansion are calculated for amorphous silicon. The resulting values of the Gruneisen parameters differ from the crystalline…
Lattice vibration modes are collective excitations in periodic arrays of atoms or molecules. These modes determine novel transport properties in solid crystals. Analogously, in periodical arrangements of magnetic vortex-state disks,…
A scheme is presented that is based on the alloy analogy model and allows to account for thermal lattice vibrations as well as spin fluctuations when calculating response quantities in solids. Various models to deal with spin fluctuations…
We use extensive molecular dynamics simulations to calculate thermal conductivity and thermal diffusivity in two common molten salts, LiF and KCl. Our analysis includes the total thermal conductivity and intrinsic conductivity involving…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…