Related papers: Identifying interatomic potentials for the accurat…
Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…
Many materials's properties and phase boundaries are generally not well known under extreme pressure and temperature conditions. This is a consequence of the scarcity of experimental information and the difficulty of extrapolating…
Traditionally, alloying and thermal treatment are considered as the main tools for design of new materials. Application of first-principles simulations can significantly accelerate the process of materials design, however, to account for…
The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
Very recently the atomic masses of neutron-rich Zr isotopes, from $^{96}$Zr to $^{104}$Zr, have been measured with high precision. Using a schematic Interacting Boson Model (IBM) Hamiltonian, the evolution from spherical to deformed shapes…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
One important ingredient for many applications of nuclear physics to astrophysics, nuclear energy, and stockpile stewardship are cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often not feasible,…
Several boson exchange potentials, describing the NN interaction $T_\ell\le 300$ MeV with high quality, are extended in their range of applicability as NN optical models with complex local or separable potentials in r-space or as complex…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals.…
Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…
Background: Elastic scattering is probably the main event in the interactions of nucleons with nuclei. Even if this process has been extensively studied in the last years, a consistent description, i.e. starting from microscopic two- and…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
Finding appropriate interatomic potentials which can accurately describe the crystal structure of material is one of important topics in material science. In this paper, several interatomic potentials which comprise of Lennard-Jones (LJ)…
Polymers are increasingly used in the transport sector due to their many advantages; lightness, corrosion resistance, ease to process... However, most of them have limited mechanical properties. To improve these latter, one of the solutions…
Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…