相关论文: A Computational Study of Yttria-Stabilized Zirconi…
Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…
Diffusion in coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants $D$ from molecular dynamics simulations. We find that $D$ for coulomb crystals with relatively soft-core $1/r$…
We study the Brownian motion of a charged colloid, confined between two charged walls, for small separation between the colloid and the walls. The system is embedded in an ionic solution. The combined effect of electrostatic repulsion and…
Various MSr2YCu2Oz (M1212 with M = Fe, Co, Al and Ga) compounds have been synthesized through a solid state reaction route. All these compounds are derived from the basic CuBa2YCu2O7 structure. Rietveld structural refinement of the…
We have studied Bi-2212 microcrystals aged at ambient conditions for 40 days. Combined x-ray absorption near edge structure and x-ray fluorescence measurements with micrometer space resolution show both an increase of Cu$^{+}$ with respect…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
BiFeO3 thin films epitaxially grown on SrRuO3-buffered (001)-oriented SrTiO3 substrates show orthogonal bundles of twin domains, each of which contains parallel and periodic 71o domain walls. A smaller amount of 109o domain walls are also…
Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-packed lattice. This process is studied here using ab initio…
We have compared the ground-state energy of several observed or proposed " 2 \sqrt{2} x 2 \sqrt{2} oxygen (O) ordered superstructures " (from now on HS), with those of "chain superstructures" (CS) (in which the O atoms of the basal plane…
The distribution of chemically similar transition-metal ions is a fundamental issue in the study of herbertsmithite-type kagome antiferromagnets. Using synchrotron radiation, we have performed resonant powder x-ray diffractions on newly…
Using powder neutron diffraction we have discovered an unusual magnetic order-order transition in the Ising spin chain compound Ca3Co2O6. On lowering the temperature an antiferromagnetic phase with propagation vector k=(0.5,-0.5,1) emerges…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
We report significant enhancement in superconducting properties of yttrium substituted Ce1-xYxOFFeAs superconductors. The polycrystalline samples were prepared by two step solid state reaction technique. X-ray diffraction confirmed…
We investigate the structure and evolution of a geometrically thin viscous Keplerian circumbinary (CB) disk, using detailed models of their radiative/convective vertical structure. We use a simplified description for the evolution of the…
Fracture material is seriously problem in daily life, and it has connection with mechanical properties itself. The mechanical properties is belief depend on dislocation movement and crack propagation in the crystal. Information about this…
An analysis of the equations used for modeling thermal arsenic diffusion in silicon has been carried out. It was shown that for arsenic diffusion governed by the vacancy-impurity pairs and the pairs formed due to interaction of impurity…
A comprehensive analysis is presented for the diffusivity of oxygen defects and oxygen self-diffusion in ThO$-2$. The migration energy and diffusivity of oxygen defects with nominal charges have been investigated using density functional…
In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is…
We suggest that the sextet color condensation model is not only the simplest and most attractive scheme to modify the standard model but also may already have some ``experimental" support. The crucial test may be to observe a short-- lived…