Related papers: InterPhon: Ab initio Interface Phonon Calculations…

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…

API Phonons is a Python software package to predict the transport dynamics of heat-carrying phonons. Using the powerful syntax of Python, this package provides modules and functions interfacing between different packages for atomistic…

Interface impedes heat flow in heterostructures and the interfacial thermal resistance (ITR) has become a critical issue for thermal dissipation in electronic devices. To explore the mechanism leading to the ITR, in this work, the dynamic…

Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…

Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we…

Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…

Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…

The introduction of a twist between two layers of two-dimensional materials has opened up a new and exciting field of research known as twistronics. In these systems, the phonon dispersions show significant renormalization and enhanced…

We have developed a phonon calculation software based on the supercell finite displacement method: ARES-Phonon. It can perform phonon and related property calculations using either non-diagonal or diagonal supercell approaches. Particularly…

We investigate the behavior of phonons at the epitaxial interface between YBa2Cu3O7-{\delta} thin film and (La,Sr)(Al,Ta)O3 substrate using vibrational electron energy loss spectroscopy. Interfacial phonon modes with different degrees of…

Accurately predicting phonon scattering is crucial for understanding thermal transport properties. However, the computational cost of such calculations, especially for four-phonon scattering, can often be more prohibitive when large number…

Topological phononic crystals, alike their electronic counterparts, are characterized by a bulk-edge correspondence where the interior of a material dictates the existence of stable surface or boundary modes. In the mechanical setup, such…

We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…

The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…

As the length-scales of materials decrease, heterogeneities associated with interfaces approach the importance of the surrounding materials. Emergent electronic and magnetic interface properties in superlattices have been studied…

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…

Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…

Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal…

There has been an ongoing race for the past several years to develop the best universal machinelearning interatomic potential. This progress has led to increasingly accurate models for predictingenergy, forces, and stresses, combining…

This work presents a unified framework for the unsupervised prediction of physically plausible interpolations between two 3D articulated shapes and the automatic estimation of dense correspondence between them. Interpolation is modelled as…