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The vibrational properties of a high-quality realistic model of amorphous silicon are examined. The longitudinal and transverse dynamical structure factors are calculated, and fitted to a damped harmonic oscillator (DHO) function. The width…
We calculate numerically the normal modes of vibrations in 3D jammed packings of soft spheres as a function of the packing fraction and obtain the energy diffusivity, a spectral measure of transport that controls sound propagation and…
We calculate the normal modes of vibration in jammed sphere packings to obtain the energy diffusivity, a spectral measure of transport. At the boson peak frequency, we find an Ioffe-Regel crossover from a diffusivity that drops rapidly with…
The vibrational properties of model amorphous materials are studied by combining complete analysis of the vibration modes, dynamical structure factor and energy diffusivity with exact diagonalization of the dynamical matrix and the Kernel…
We consider diffusion of vibrations in 3d harmonic lattices with strong force-constant disorder. Above some frequency w_IR, corresponding to the Ioffe-Regel crossover, notion of phonons becomes ill defined. They cannot propagate through the…
The dynamic structure factor of lithium-diborate glass has been measured at several values of the momentum transfer $Q$ using high resolution inelastic x-ray scattering. Much attention has been devoted to the low $Q$-range, below the…
While crystalline materials with glass-like thermal conductivity are fundamentally intriguing, structurally triggering the transition from propagating to diffusive heat transport within a single framework remains a formidable challenge.…
The dynamics of a soft sphere model glass, studied by molecular dynamics, is investigated. The vibrational density of states divided by $\omega^2$ shows a pronounced boson peak. Its shape is in agreement with the universal form derived for…
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 perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to…
The effect of coordination on transport is investigated theoretically using random networks of springs as model systems. An effective medium approximation is made to compute the density of states of the vibrational modes, their energy…
The vibrational density of states $D(\omega)$ of solids controls their thermal and transport properties. In crystals, the low-frequency modes are extended phonons distributed in frequency according to Debye's law, $D(\omega) \propto…
A multifield asymptotic homogenization technique for periodic thermo-diffusive elastic materials is provided in the present study. Field equations for the first-order equivalent medium are derived and overall constitutive tensors are…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…
Dynamic structure factor (DSF) is important for understanding excitations in many-body physics; it reveals information about the spectral and spatial correlations of fluctuations in quantum systems. Collective phenomena like quantum phase…
We probe the Ioffe-Regel limits of glasses with repulsions near the zero-temperature jamming transition by measuring the dynamical structure factors. At zero temperature, the transverse Ioffe-Regel frequency vanishes at the jamming…
Acoustic waves in a slightly compressible fluid saturating porous periodic structure are studied using two complementary approaches: 1) the periodic homogenization (PH) method provides effective model equations for a general dynamic problem…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
Despite many of the applications of graphene rely on its uneven stiffness and high thermal conductivity, the mechanical properties of graphene, and in general of all 2D materials, are still elusive. The harmonic theory predicts a quadratic…