Related papers: Interatomic potentials for mixed oxide (MOX) nucle…
In this paper we present new parameters of the TB-SMA interatomic potentials for the Pt/Cu(111) surface alloy. The parameters are fitted using both the experimental and {\it ab initio} data. The potentials reproduce not only the bulk…
Machine learning interatomic potentials (MLIPs) based on a large dataset obtained by density functional theory (DFT) calculation have been developed recently. This study gives both conceptual and practical bases for the high accuracy of…
We study the effect of the so-called ion potential or non-kinetic energies of bombarding ions during ionized physical vapor deposition of Cu using molecular dynamics simulations. In particular we focus on low energy HiPIMS deposition, in…
Aluminum oxide (alumina, Al$_2$O$_3$) exists in various structures and has broad industrial applications. While the crystal structure of $\alpha$-Al$_2$O$_3$ is well-established, those of transitional aluminas remain highly debated. In this…
Atomistic modeling of solid-solid battery interfaces is essential for understanding electro-chemo-mechanical coupling, but the complex interfacial chemistry and heterogeneous environments pose major challenges for quantum-accurate,…
We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of…
The defect chemistry and thermal oxidation of lanthanide (Ln) incorporated-UO2 are critical for understanding and predicting their behavior as enhanced fuels, mixed oxide (MOX) fuels, spent nuclear fuels (SNF), and particles for safeguard…
We review recent progress and motivate the need for further developments in nuclear optical potentials that are widely used in the theoretical analysis of nucleon elastic scattering and reaction cross sections. In regions of the nuclear…
We present a state-of-the-art theoretical approach for computing bound-state energies in muonic atoms, incorporating improved quantum electrodynamics effects and nuclear polarization corrections with a systematic assessment of theoretical…
A plasma transport theory that spans weak to strong coupling is developed from a binary collision picture, but where the interaction potential is taken to be an effective potential that includes correlation effects and screening…
In this paper we first prove the metric approximation property for weighted mixed-norm $L_w^{(p_1,\dots ,p_n)}$ spaces. Using Gabor frame representation this implies that the same property holds in weighted modulation and Wiener amalgam…
In an effort to develop a chemically reactive interaction potential suitable for application to the study of conventional, organic explosives, we have modified the diatomic AB potential of Brenner et al. such that it exhibits improved…
The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional…
We calculate interdiffusion coefficients in a two-component, weakly or strongly coupled ion plasma (gas or liquid, composed of two ion species immersed into a neutralizing electron background). We use an effective potential method proposed…
The physics potential of high intensity conventional beams is explored. We consider a low energy super beam which could be produced by a proposed new accelerator at CERN, the Super Proton Linac. Water Cherenkov and liquid oil scintillator…
The NEUT intranuclear cascade model is described and fit to a large body of \pipm--nucleus scattering data. Methods are developed to deal with deficiencies in the available historical data, and robust uncertainty estimates are produced. The…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
By considering momentum transfer in the Fermi constraint procedure, the stability of the initial nuclei and fragments produced in heavy-ion collisions can be further improved in the quantum molecular dynamics simulations. The case of the…
It is generally assumed that oxygen potential in a thin oxide electrolyte follows a linear distribution between electrodes. Jacobsen and Mogensen have shown, however, that this is not the case for thin zirconia membranes in solid oxide…