Related papers: Thermal conductivity of 3C-SiC from configuration …
Silicon carbide (SiC) is a wide band gap semiconductor with a variety of industrial applications. Among its many useful properties is its high thermal conductivity, which makes it advantageous for thermal management applications. In this…
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,…
High thermal conductivity electronic materials are critical components for high-performance electronic and photonic devices as either active functional materials or thermal management materials. We report an isotropic high thermal…
The thermal conductivity of several diamond-like materials is calculated from a kinetic-collective model. From this approach, a thermal conductivity expression is obtained that includes a transition from a kinetic (free) to a collective…
Phonon anharmonicity is ubiquitous in real materials and is crucial for understanding thermal properties and phase stability. In this work, we show that anharmonic phonon modes can be obtained by maximizing their vibration stability during…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
Phononic silicon structures have emerged as an integrable and scalable nanosystem for tailoring thermal transport. However, their widespread adoption has been limited by their complex fabrication pathways. Alongside, the reliable…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
High-purity cubic silicon carbide possesses the second-highest thermal conductivity among large-scale crystals, surpassed only by diamond, making it crucial for practical applications of thermal management. Recent theoretical studies…
The calculations of thermal conductivity requires to know anharmonic properties of the crystal. For this purpose a non-perturbative anharmonic theory is applied, which do not make use of the potential energy expansion over atomic…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
We present an \textit{ab initio} framework to calculate anharmonic phonon frequency and phonon lifetime that is applicable to severely anharmonic systems. We employ self-consistent phonon (SCPH) theory with microscopic anharmonic force…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
Thermal conductivities $\Lambda $ of amorphous carbon thin films are measured in the temperatures range 80--400 K using the $3\omega $ method. Sample films range from soft a-C:H prepared by remote-plasma deposition ($\Lambda = 0.20$ W…
Silicon carbide is a hard, semiconducting material presenting many polytypes, whose behavior under extreme conditions of pressure and temperature has attracted large interest. Here we study the mechanical properties of 3C-SiC over a wide…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
This study investigates the mechanism of enhancing interfacial thermal transport performance in Silicon/Diamond (Si/Diamond) heterostructures using the phonon bridge. A heat transfer model for three-layer heterostructures is developed by…