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Predicting the dramatic changes in material properties caused by irradiation damage is key for the design of future nuclear fission and fusion reactors. Self-ion implantation is an attractive tool for mimicking the effects of neutron…
In the pursuit of alternative and less invasive medical treatments, magnetic nanoparticles (NPs) have gained significant relevance. Iron carbides NPs stand out for their higher saturation magnetizations compared to iron oxides, while…
We report on a new capability added to our general relativistic radiation-magnetohydrodynamics code, Cosmos++: an implicit Monte Carlo (IMC) treatment for radiation transport. The method is based on a Fleck-type implicit discretization of…
The properties of template-directed nucleation are studied close to the transition where full nucleation control is lost and additional nucleation occurs beyond the pre-patterned regions. First, kinetic Monte Carlo simulations are performed…
Optical trapping techniques are an efficient way to probe limited quantities of rare isotopes. In order to achieve the highest possible measurement precision, it is critical to optimize the optical trapping efficiency. This work presents…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism…
High electronic excitations in radiation of metallic targets with swift heavy ion beams at the coulomb barrier play a dominant role in the damaging processes of some metals. The inelastic thermal spike model was developed to describe tracks…
Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires the knowledge about their atomic configuration. In particular, the C content…
Carbon and nitrogen austenites, modeled by Fe8N and Fe8C superstructures are studied by full-potential LAPW method. Structure parameters, electronic and magnetic properties as well as hyperfine interaction parameters are obtained.…
Systems of particles in a confining potential exhibit a spatially dependent density which fundamentally alters the nature of phase transitions that occur. A specific instance of this situation, which is being extensively explored currently,…
Hydrogen embrittlement can result in a sudden failure in metallic materials, which is particularly harmful in industrially relevant alloys, such as steels. A more comprehensive understanding of hydrogen interactions with microstructural…
Monte Carlo simulation based on Metropolis algorithm has been used with a great success to analyze the dynamic phase transition properties of a single spherical core-shell nanoparticle system with a spin-3/2 core surrounded by a spin-1…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
We present new atomic data (radiative transitions rates and collision strengths) from large scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in…
We study order transitions and defect formation in a model high-entropy alloy (CuNiCoFe) under ion irradiation by means of molecular dynamics simulations. Using a hybrid Monte-Carlo/molecular dynamics scheme a model alloy is generated which…
Fermionic cold atoms in optical traps provide viable quantum simulators of correlation effects in electronic systems. For dressed Rydberg atoms in two-dimensional traps with out-of-plane dipole moments, a realistic model of the pairwise…
FeCrAl ODS steels for accident tolerant fuel claddings are designed to bear high-Cr and Al for enhancing oxidation resistance. In this study, we investigated the effects of Cr content on ion-irradiation hardening of three ODS ferritic…
Heavy-ion collisions can be simulated by means of comprehensive approaches, to include the many different reaction mechanisms which may contribute. QMD models and their relativistic extensions are examples of these approaches based on Monte…
We present quantitative measurements of the photoassociation of cesium molecules inside a far-detuned optical dipole trap. A model of the trap depletion dynamics is derived which allows to extract absolute photoassociation rate coefficients…
Kinetics of homogeneous nucleation and growth of copper precipitates under electron irradiation of Fe_{1-x}Cu_x alloys at concentrations x from 0.06 at.% to 0.4 at.% and temperatures T from 290 to 450C is studied using the kinetic Monte…