相关论文: InterPhon: Ab initio Interface Phonon Calculations…

Artificial neural networks are used to fit a potential energy surface. We demonstrate the benefits of using not only energies, but also their first and second derivatives as training data for the neural network. This ensures smooth and…

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…

We introduce an optimized physics-informed neural network (PINN) trained to solve the problem of identifying and characterizing a surface breaking crack in a metal plate. PINNs are neural networks that can combine data and physics in the…

In this paper, we propose an incremental abstraction method for dynamically over-approximating nonlinear systems in a bounded domain by solving a sequence of linear programs, resulting in a sequence of affine upper and lower hyperplanes…

This paper presents a methodology to learn surrogate models of steady state fluid dynamics simulations on meshed domains, based on Implicit Neural Representations (INRs). The proposed models can be applied directly to unstructured domains…

We explore sinusoidal neural networks to represent periodic tileable textures. Our approach leverages the Fourier series by initializing the first layer of a sinusoidal neural network with integer frequencies with a period $P$. We prove…

Phonon transmission across interfaces of dissimilar materials has been studied intensively in the recent years by using atomistic simulation tools owing to its importance in determining the effective thermal conductivity of nanostructured…

We develop a methodology for the calculation of surface free energies based on the probability distribution of a wandering interface. Using a simple extension of the NpT sampling, we allow the interface area to randomly probe the available…

In Hamiltonian systems subjected to periodic perturbations the stable and unstable manifolds of the unstable periodic orbits provide the dynamical "skeleton" that drives the mixing process and bounds the chaotic regions of the phase space.…

We present first principles calculations of the phonon dispersions of Bi2Te3 and discuss these in relation to the acoustic phonon interface scattering in ceramics. The phonon dispersions show agreement with what is known from neutron…

Herein, intervalley scattering is exploited to account for anomalous antiresonances in the infrared spectra of doped and disordered single layer graphene. We present infrared spectroscopy measurements of graphene grafted with iodophenyl…

Intermediate frequency range (511 - 514 cm-1) Si phonons in Si-SiO2 nanocomposites are shown to have contribution from both core1 and surface/interface1 Si phonons, where, ratio of contribution of the two depends on the size of a Si…

Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…

We introduce a methodology for density-based topology optimization of non-Fourier thermal transport in nanostructures, based upon adjoint-based sensitivity analysis of the phonon Boltzmann transport equation (BTE) and a novel material…

Based on a new self-energy for atom-phonon interaction, preceding Comment argues about the insufficiency of the mathematical techniques within the Independent Boson Model (IBM) to study physisorption in graphene membranes. In this Reply, we…

We recently proposed a high-pressure and high-temperature P-62m-symmetry polymorph for CaF2 on the basis of ab-initio random structure searching and density-functional theory calculations [Phys. Rev. B 95, 054118 (2017)]. We revisit this…

Path-integral approach to the tight-binding polaron is extended to multiple optical phonon modes of arbitrary dispersion and polarization. The non-linear lattice effects are neglected. Only one electron band is considered. The…

Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phonon-mediated properties in MOFs, like thermal expansion and…

Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…

Interprocedural analysis refers to gathering information about the entire program rather than for a single procedure only, as in intraprocedural analysis. Interprocedural analysis enables a more precise analysis; however, it is complicated…