Related papers: OKMC simulations of Fe-C systems under irradiation…
A cluster deposition method was used to produce films of loosely aggregated nanoclusters (NC) of Fe core-Fe3O4 shell or fully oxidized Fe3O4. Films of these NC on Si(100) or MgO(100)/Fe3O4(100) were irradiated to 10^16 Si2+/cm2 near room…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…
In this article, we conduct comparative studies on the optical properties of metallic carbon nanotubes. Firstly, we compare the complex dielectric constant predicted by an analytical model, the Linear Surface Conductivity Model, with…
Trapping of atoms and molecules in electrostatic, magnetic and optical traps has enabled studying atomic and molecular interactions on a timescale of many seconds, allowing observations of ultra-cold collisions and reactions. Here we report…
Large calorimetric neutrino mass experiments using thermal detectors are possibly going to play a crucial role in the challenge for assessing the neutrino mass. This paper describe a tool based on Monte Carlo methods which has been…
There is increasing interest in using high-energy collisions to probe the structure of nuclei, in particular with the high-precision data made possible by collisions performed with pairs of isobaric species. A systematic study requires a…
Trapped radioactive atoms present exciting opportunities for the study of fundamental interactions and symmetries. For example, detecting beta decay in a trap can probe the minute experimental signal that originates from possible tensor or…
The study was aimed at determination of the position of the Fe-rich border of the metastable miscibility gap (MMG) and of the solubility limit of Cr in iron at 858 K. Towards this end a Fe73.7Cr26.3 alloy was isothermally annealed at 858 K…
(Abridged)The X-ray measurements of the ICM metallicity are becoming more frequent due to the availability of powerful X-ray telescope with excellent spatial and spectral resolutions. The information which can be extracted from the…
The growth of iron-containing nanostructures in the process of focused electron beam-induced deposition (FEBID) of Fe(CO)$_5$ is studied by means of atomistic irradiation-driven molecular dynamics (IDMD) simulations. The geometrical…
Radiative opacity is an important quantity in the modeling of stellar structure and evolution. In the present work we recall the role of opacity in the interpretation of pulsations of different kinds of stars. The detailed opacity code…
Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
We study the antiferromagnetic O(N) model in the F_4 lattice. Monte Carlo simulations are applied for investigating the behavior of the transition for N=2,3. The numerical results show a first order nature but with a large correlation…
Sensitivity analysis is an effective tool for systematically identifying specific perturbations in parameters that have significant effects on the behavior of a given biosystem, at the scale investigated. In this work, using a…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
Numerical studies of lattice-gas models are well suited to describe multi-adsorbate systems. One example is the underpotential deposition of Cu on Au(111) in the presence of sulfuric acid. Preliminary results from dynamic Monte Carlo…
Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly…
The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or semi-empirical force fields, machine learning force…
The Hitomi results for the Perseus cluster have shown that accurate atomic models are essential to the success of X-ray spectroscopic missions, and just as important as knowledge on instrumental calibration and astrophysical modeling.…