Related papers: Intermixing in Cu/Co: molecular dynamics simulatio…
In this paper we report on the development and performance of a cylindrical mirror analyser electron spectrometer for ion atom collision experiments. A low cost data acquisition system using Arduino microcontroller has also been developed…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
In this work, we demonstrate the utility of state representation learning applied to modeling the time evolution of electron density and temperature profiles at ASDEX-Upgrade (AUG). The proposed model is a deep neural network which learns…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
In this work, we integrate different computational tools based on multi-phase-field simulations to account for the evolution of morphologies and crystallographic defects of Cu/Sn/Cu sandwich interconnect structures that are widely used in…
To characterise (inter)diffusion in materials, concentration profiles can be measured by EDX. It allows one to determine the chemical composition with a very good accuracy if measurement artefacts are accounted for. Standard phenomena (such…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
This review describes recent advances by the authors and others on the topic of incorporating experimental data into molecular simulations through maximum entropy methods. Methods which incorporate experimental data improve accuracy in…
In this work we studied Ag surfactant induced growth of Cu/Co multilayers. The Cu/Co multilayers were deposited using Ag surfactant by ion beam sputtering technique. It was found that Ag surfactant balances the asymmetry between the surface…
Auger LMM spectra and preliminary model simulations of Ar(9+) and metastable Ar(8+) ions interacting with a clean monocrystalline n-doped Si(100) surface are presented. By varying the experimental parameters, several yet undiscovered…
The performance of modern light-emitting technologies, from lasers to LEDs, is limited by nonradiative losses, with Auger recombination being the dominant channel at device-relevant carrier densities. Reliable modeling of this process is…
Advances in ultra-intense laser technology are enabling, for the first time, relativistic intensities at mid-infrared (mid-IR) wavelengths. Anticipating further experimental research in this domain, we present high-resolution two…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
Molecular dynamics simulations have been used to study the driving force of ion irradiation induced interfacial mixing in metal bilayers in which the relative mass of the constituents is considerable. We find no apparent effect of chemical…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
Structures formed by fused filament fabrication are often substantially weaker than those made with conventional techniques, and fail at the welds between successive layers. One factor that may influence strength is flow-induced alignment…