相关论文: Phonon contribution in grazing-incidence fast atom…

We present a machine-learning interatomic potential (MLIP) framework, which substantially accelerates the prediction of lattice thermal conductivity for both particle-like and wave-like thermal transport, including three-phonon and…

First-principles prediction of thermal conductivity and radiative properties is crucial. However, computing phonon scattering, especially for four-phonon scattering, could be prohibitively expensive, and the thermal conductivity even for…

Understanding the mechanisms of thermal conduction in graphene is a long-lasting research topic, due to its high thermal conductivity. Peierls-Boltzmann transport equation (PBTE) based studies have revealed many unique phonon transport…

Single-crystal diffuse scattering data have been collected at room temperature on synthetic titanite using both neutrons and high-energy X-rays. A simple ball-and-springs model reproduces the observed diffuse scattering well, confirming its…

Mode space approach has been used so far in NEGF to treat phonon scattering for computational efficiency. Here we perform a more rigorous quantum transport simulation in real space to consider interband scatterings as well. We show a…

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…

Phonon dispersions in <100> silicon nanowires (SiNW) are modeled using a Modified Valence Force Field (MVFF) method based on atomistic force constants. The model replicates the bulk Si phonon dispersion very well. In SiNWs, apart from four…

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in…

The effect produced by surface defects on grazing-incidence fast atom diffraction (GIFAD) patterns is studied by considering the presence of terraces in a LiF(001) sample. For helium atoms impinging along the <110> direction of the LiF…

The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium position. Recently, a new…

The phonon renormalization across the semiconductor-to-metal crossover in FeSi is investigated by inelastic neutron scattering combined with \textit{ab-initio} lattice dynamical calculations. A significant part of reciprocal space with a…

Point defects in solids such as vacancy and dopants often cause large thermal resistance. Because the lattice site occupied by a point defect has a much smaller size than phonon wavelengths, the scattering of thermal acoustic phonons by…

The Time-of-Flight and Neutron-Spin-Echo techniques have been applied for the research of ultrasonic effect at the cold neutron diffraction in mosaic single crystals (KBr and mica). It was found that h.f. ultrasound intensifies…

The in-plane acoustic phonon scattering in graphene is solved by considering fully inelastic acoustic phonon scatterings in two-dimensional (2D) Dirac materials for large range of temperature ($T$) and chemical potential ($\mu$). Rigorous…

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…

An increasing number of theoretical calculations on few-layer materials have been reporting a non-zero sound velocity for all three acoustic phonon modes. In contrast with these reports, here we show that the lowest phonon dispersion branch…

The effects of thermal diffuse scattering on the transmission and eventual diffraction of highly accelerated electrons are investigated with a method that incorporates the frozen phonon approximation to the exact numerical solution of the…

Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles as voids or amorphous-inclusions. The diffraction…

Engineering of thermoelectric materials requires an understanding of thermal conduction by lattice and electronic degrees of freedom. Filled skutterudites denote a large family of materials suitable for thermoelectric applications where…

First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…