Related papers: The Structure and Dynamics of Sodium Disilicate

We present an experimental study of short-time diffusion properties in fluid-like suspensions of monodisperse charge-stabilized silica spheres suspended in DMF. The static structure factor S(q), the short-time diffusion function, D(q), and…

Using molecular dynamics simulations we investigate the dependence of the structural and vibrational properties of the surfaces of sodo-silicate glasses on the sodium content as well as the nature of the surface. Two types of glass surfaces…

Motivated by recent electron microscopy studies on the Si3N4/rare-earth oxide interfaces, the atomic and electronic structures of bare beta-Si3N4 surfaces are investigated from first principles. The equilibrium shape of a Si3N4 crystal is…

The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…

We use a model of hard-core bosons to describe a SQUID built with two crystals of $d_{x^2-y^2}$-superconductors with orientations (100) and (110). Across the two faceted (100)/(110) interfaces, the structure of the superconducting order…

We use molecular dynamics computer simulations to study the relaxation dynamics of Na2O-2(SiO2) in its molten, highly viscous state. We find that at low temperatures the incoherent intermediate scattering function for Na relaxes about 100…

The molecular structures of amorphous silica and crystalline quartz are used to predict their intrinsic strength and fracture toughness together with the theoretical strength of silicon dioxide. At the atomic scale, the amorphous silica is…

Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…

We use inelastic neutron scattering and molecular dynamics simulation to investigate the interplay between the structure and the fast sodium ion diffusion in various sodium silicates. With increasing temperature and decreasing density the…

Thin nanowires of silicon oxide were studied by pseudopotential density functional electronic structure calculations using the generalized gradient approximation. Infinite linear and zigzag Si-O chains were investigated. A wire composed of…

We use a minimal model for a dense suspension undergoing thickening and thinning to investigate microstructural changes in 2d simulations. Our simulations show that in steady flow the contact network contains distinct building blocks which…

Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…

Several topics concerning nuclear structure and electromagnetic interactions of heavy nuclei are reviewed. These comprehend the deformed single-particle shell model, nuclear collective motion, symmetry breaking and approximate symmetry…

Using the Car-Parrinello technique, ab initio molecular dynamics simulations are performed for liquid NaSn alloys in five different compositions (20, 40, 50, 57 and 80 % sodium). The obtained structure factors agree well with the data from…

Intermetallics, which encompass a wide range of compounds, often exhibit similar or closely related crystal structures, resulting in various intermetallic systems with structurally derivative phases. This study examines the hypothesis that…

We establish a complete picture of condensation in the inclusion process in the thermodynamic limit with vanishing diffusion, covering all scaling regimes of the diffusion parameter and including large deviation results for the maximum…

In this contribution we present the results of Density-Functional Theory (DFT) calculations of platelets as modelled by infinite planar arrangements of hydrogen atoms and vacancies in (100) planes of silicon. From the observation of the…

We report molecular-dynamics simulation results performed for a model of molecular liquid orthoterphenyl in supercooled states, which we then compare with both experimental data and mode-coupling-theory (MCT) predictions, aiming at a better…

We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…

Using quantum Monte Carlo simulations along with higher-order spin-wave theory, bond-operator and strong-coupling expansions, we analyse the dynamical spin structure factor of the spin-half Heisenberg model on the square-lattice bilayer. We…