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The Boltzmann transport equation for phonons is recast directly in terms of the heat-flux by means of iteration followed by truncation at the second order in the spherical harmonic expansion of the distribution function. This procedure…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Employing the density-functional theory with local density approximation, we show that the fully hydrogenated monolayer-hexagonal boron nitride (H$_2$BN) has a direct-band gap of 2.96 eV in the blue-light region while the pristine…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
The world communicates to our senses of vision, hearing and touch in the language of waves, as the light, sound, and even heat essentially consist of microscopic vibrations of different media. The wave nature of light and sound has been…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
The microscale thermal transport properties of $\alpha$RDX are believed to be major factors in the initiation process. In this study we present a thorough examination of phonon properties which dominate energy storage and transport in…
Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation…
The boron nitride (BN) analogue of 8-16-4 graphyne, termed SBNyne, is proposed for the first time. Its physical properties were explored using first-principles calculations and classical molecular dynamics (MD) simulations. Thermal…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
We compute the thermal conductivity of monolayer beryllene using the linearized phonon Boltzmann transport equation with interatomic force constants obtained from \textit{ab-initio} calculations. Monolayer beryllene exhibits an impressive…
In the present work, thermal transport and energy conversation in two thermoelectrically efficient candidates of Janus SnSSe and SnS$_2$ are investigated within the non-equilibrium Monte Carlo simulation of phonon Boltzmann equation. The…
The cross-plane (across-layers) phonon thermal transport of five diverse, layered semiconductors is investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. For…
Observation of the Brownian motion of a small probe interacting with its environment is one of the main strategies to characterize soft matter. Essentially two counteracting forces govern the motion of the Brownian particle. First, the…
Principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. Dependences of the interlayer…
For nano-materials, heat conductivity is an ill-defined concept. This classical concept assumes the validity of Fourier's law, which states the heat flux is proportional to temperature gradient, with heat conductivity used to denote this…
Many crystals, such as lanthanum zirconate (La2Zr2O7), exhibit a flat temperature dependence of thermal conductivity at elevated temperatures. This phenomenon has recently been attributed to the inter-band phonon tunneling (or diffuson)…
Nonequilibrium multi-carrier thermal transport is essential for both scientific research and technological applications in electronic, spintronic, and energy conversion devices. This article reviews the fundamentals of phonon, electron,…
The negatively charged boron-vacancy center ($\mathrm{V}_{\mathrm{B}}^-$) in hexagonal boron nitride (hBN) has recently emerged as a highly promising quantum sensor. Compared to the nitrogen-vacancy (NV) center in diamond, the change with…
The lattice thermal conductivity and thermal transport properties of 2D $\alpha$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room…