Related papers: Hydrogen and vacancy clustering in zirconium
In the present work, we conduct large-scale orbital-free DFT calculations to study the energetics of vacancy clustering in aluminum from electronic structure calculations. The simulation domains considered in this study are as large as…
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…
The condensation of gas and stars in the inner regions of dark matter halos leads to a more concentrated dark matter distribution. While this effect is based on simple gravitational physics, the question of its validity in hierarchical…
We investigate the hydrodynamic stability and the formation of patterns in a continuum model of epithelial layers, able to account for the interplay between mechanical activity, lateral adhesion and the $6-$fold orientational order…
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles density functional theory to study the (meta-)stability of a wide range of LixNy clusters. We found that hybrid…
The capacity of carbon atomic chains with different terminations for hydrogen storage is studied using first-principles density functional theory calculations. Unlike the physisorption of H2 on the H-terminated chain, we show that two Li…
We present results of kinetic lattice Monte Carlo (KLMC) simulations of substitutional arsenic diffusion in silicon mediated by lattice vacancies. Large systems are considered, with 1000 dopant atoms and long range \textit{ab initio}…
Invariance properties of physical systems govern their behavior: energy conservation in turbulence drives a wide distribution of energy among modes, observed in geophysical or astrophysical flows. In ideal hydrodynamics, the role of…
Recently, rapid observational and theoretical progress has established that black holes (BHs) play a decisive role in the formation and evolution of individual galaxies as well as galaxy groups and clusters. In particular, there is…
The thermodynamical stability of DNA minicircles is investigated by means of path integral techniques. Hydrogen bonds between base pairs on complementary strands can be broken by thermal fluctuations and temporary fluctuational openings…
Using the hydrodynamic code ZEUS, we perform 2D simulations to determine the fate of the gas ejected by massive stars within super star clusters. It turns out that the outcome depends mainly on the mass and radius of the cluster. In the…
This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…
By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present prediction also identifies five stable substoichiometric…
Atomistic origin of stacking faults in non-close packed systems is a fundamentally distinct mechanism from the well-known close packed structures with ABC stacking, and represents an uncharted territory in material research. According to…
We investigate vacuum statistics and stability in random axionic landscapes. For this purpose we developed an algorithm for a quick evaluation of the tunneling action, which in most cases is accurate within 10%. We find that stability of a…
We have studied the microscopic dynamics of hydrogen adsorbed to bundles of single walled carbon nanotubes using inelastic neutron scattering. Evidence is obtained for much higher storage capacities in chemically treated compared to as…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…
Motivated by the aim of understanding the effect of media heterogeneity on the swimming dynamics of flagellated bacteria, we study the rotation and swimming of rigid helices in dilute suspensions experimentally and theoretically. We first…
The fully halogenated or hydrogenated B12X12 (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation from…
Motivated by recent cold atom experiments, we study the relaxation of spin helices in quantum XXZ spin chains. The experimentally observed relaxation of spin helices follows scaling laws that are qualitatively different from linear-response…