Related papers: Vacancy assisted arsenic diffusion and time depend…
Many materials science phenomena, such as growth and self-organisation, are dominated by activated diffusion processes and occur on timescales that are well beyond the reach of standard-molecular dynamics simulations. Kinetic Monte Carlo…
It is well known that the irradiation-induced defects strongly influence the mechanical properties of zirconium (Zr) or its alloys in nuclear reactors. However, how the point defect changes the mechanical properties has been rarely studied.…
We have performed extensive simulations of random sequential adsorption and diffusion of $k$-mers, up to $k=5$ in two dimensions with particular attention to the case $k=2$. We focus on the behavior of the coverage and of vacancy dynamics…
Rate-equation models are a widely-used and inexpensive tool for the simulation of interstellar chemistry under a range of physical conditions. However, their application to grain-surface chemical systems necessitates a number of simplifying…
Positron lifetime spectroscopy was used to study native vacancy defects in semi-insulating silicon carbide. The material is shown to contain (i) vacancy clusters consisting of 4--5 missing atoms and (ii) Si vacancy related negatively…
Object kinetic Monte Carlo was employed to study the effect of dose rate on the evolution of vacancy microstructure in polycrystalline tungsten under neutron bombardment. The evolution was followed up to 1.0 displacement per atom (dpa) with…
We have used the indium/copper surface alloy to study the dynamics of surface vacancies on the Cu(001) surface. Individual indium atoms that are embedded within the first layer of the crystal, are used as probes to detect the rapid…
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…
Molecular dynamics simulation is used to study vacancy cluster formation in $\beta$- and $\alpha$-$Si_3N_4$ with varying vacancy contents (0 - 25.6 at%). Vacancies are randomly created in supercells, which were subsequently heat-treated for…
We describe the results of object kinetic Monte Carlo (OKMC) simulations of the annealing of primary cascade damage in bulk tungsten using a comprehensive database of cascades obtained from molecular dynamics [1] as a function of primary…
The influence of diffusing vacancies on the antiphase domain growth process in a binary alloy is studied by Monte Carlo simulations. The system is modelled by means of a Blume-Emery-Griffiths hamiltonian with a biquadratic coupling…
Diffusion of native defects such as vacancies and their interactions with impurities are fundamental in semiconductor crystal growth, device processing, and long-term aging of equilibration and transient diffusion of vacancies are rarely…
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
Kinetic Monte-Carlo simulation is applied to study the partial oxidation of methane over a nickel catalyst. Based on the Langmuir-Hinshelwood mechanism, the kinetic behavior of this reaction is analyzed and the results are compared with…
The kinetics of coherent Cu rich precipitation in Fe-Cu and Fe-Cu-Ni alloys during thermal ageing have been modeled by Atomic Kinetic Monte Carlo method (AKMC). The AKMC is parameterized by existing ab-inito data to treat vacancy mediated…
Utilizing an atomistic computational model which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave…
The evolution of point defect concentrations under irradiation is controlled by their diffusion properties, and by their formation and elimination mechanisms. The latter include the mutual recombination of vacancies and interstitials, and…
Complex, concentrated, multi-component alloys have been shown to display outstanding thermo-mechanical properties, that have been typically attributed to sluggish diffusion, entropic, and lattice distortion effects. Here, we investigate two…
Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and spatially varying chemical environment. However, predicting…
We study the static properties of a semiflexible polymer exposed to a quenched random environment by means of computer simulations. The polymer is modeled as two-dimensional Heisenberg chain. For the random environment we consider hard…