相关论文: Quantifying Modal Thermal Conductivity in Amorphou…
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…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
Propagons play an important role in tuning the thermal conductivity of nanostructured amorphous materials. Although advances have been made to quantitatively evaluate the relaxation time of propagons with molecular dynamics, the underlying…
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…
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…
Molecular dynamics simulations play an important role in studying heat transport in complex materials. The lattice thermal conductivity can be computed either using the Green-Kubo formula in equilibrium MD (EMD) simulations or using…
We present here a formulation for the calculation of the configuration averaged lattice thermal conductivity in random alloys. Our formulation is based on the augmented-space theorem, introduced by one of us, combined with a generalized…
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…
Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…
Thermal transport in solids changes its nature from phonon propagation that suffers from perturbative scattering to thermally activated hops between localized vibrational modes as the level of disorder increases. Models have been proposed…
The thermal properties of amorphous materials have attracted significant attention due to their technological importance in electronic devices. Additionally, the disorder-induced breakdown of the phonon gas model makes vibrational transport…
In crystals, molecules thermally vibrate around the periodic lattice sites. Vibrational motions are well understood in terms of phonons, which carry heat and control heat transport. The situation is notably different in disordered solids,…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
We apply a new Kubo-Greenwood type formula combined with a generalized Feynman diagram- matic technique to report a first principles calculation of the thermal transport properties of disordered Fe_{1-x}Cr_{x} alloys. The diagrammatic…
Heat transfer at the interface between two materials is becoming increasingly important as the size of electronic devices shrinks. Most studies concentrate on the interfacial thermal conductance between either crystalline-crystalline or…
Measurements of thermal diffusivity in several insulators have been shown to reach a Planckian bound on thermal transport that can be thought of as the limit of validity of semiclassical phonon scattering. Beyond this regime, the heat…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…
Glasses usually represent the lower limit for the thermal conductivity of solids, but a fundamental understanding of lattice heat transport in amorphous materials can provide design rules to beat such a limit. Here we investigate the role…