相关论文: Hydrogen and vacancy clustering in zirconium

Density-functional theory calculations based on conventional as well as hybrid exchange-correlation functionals have been carried out to study the properties of helium in various oxides (Al2O3, TiO2, Y2O3, YAP, YAG, YAM, MgO, CaO, BaO, SrO)…

Driven suspensions, where energy is input at a particle scale, are a framework for understanding general principles of out-of-equilibrium organization. A large number of simple interacting units can give rise to non-trivial structure and…

Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…

The trapping mechanisms for hydrogen isotopes in Al-X Cu (0.0 at.% < X < 3.5 at.%) alloys were investigated using thermal desorption spectroscopy (TDS), electrical conductivity, and differential scanning calorimetry. Constant heating rate…

Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…

The interaction of edge dislocation with helium-implantation-induced defects in tungsten is investigated using molecular dynamics. Following prior investigations, we consider defects with two helium ions in a vacancy with a…

We present a first-principles study of geometrical structure and energetics of hydrogen adsorbed on hexagonal single-walled silicon nanotubes (SiNTs). The adsorption behaviors of hydrogen molecules in SiNTs are investigated. The binding…

Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…

The effect of the lattice relaxation at vacancy clusters and interstitial-type dislocation loops on the lifetime of positrons in Zn has been studied. Defective relaxed structures have been generated for the lifetime calculations by using a…

The effects of hydrogen impurities in the bulk and on the surface of aluminum are theoretically investigated. Within the framework of density functional theory, we have obtained the dependence on H concentration of the stacking fault…

We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the influence of hydrostatic strains on clustering in tri-,…

We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…

The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…

We report the effects of radiation damage on helium diffusion in zircon using data from molecular dynamics simulations. We observe an increase in activation energy for helium diffusion as a result of radiation damage and increasing…

The hydrogen atom theory is developed for the de Sitter and anti de Sitter spaces on the basis of the Klein-Gordon-Fock wave equation in static coordinates. In both models, after separation of the variables, the problem is reduced to the…

We present a study of the relationship between the deficiency of neutral hydrogen and the local three-dimensional number density of spiral galaxies in the Arecibo catalog of global HI measurements (Springob et al. 2005). We find that the…

Adhesion interactions mediated by multiple bond types are relevant for many biological and soft matter systems, including the adhesion of biological cells and functionalized colloidal particles to various substrates. To elucidate advantages…

Hydrogen isotope (HI) retention poses a key issue for tungsten (W)-based plasma-facing materials (PFMs) in fusion devices, where microstructures such as dislocations (DLs) and grain boundaries (GBs) play a dominant role. Existing…

We simulate clustering, phase separation and hexatic ordering in a monolayered suspension of active squirming disks subject to an attractive Lennard-Jones-like pairwise interaction potential, taking hydrodynamic interactions between the…

The effect of hydrogen on the fracture behaviour of austenitic stainless steel has been investigated in the past [1][2]. It has been reported that fracture initiates by void formation at inclusions and regions of enhanced strain…