Related papers: Structural properties of various sodium thiogerman…
Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we…
The electric properties of a model fast-ion electrolyte ((100-x)SiS2-xNa2S) glass are investigated by means of classical molecular dynamics simulations. These systems appear promising for battery applications and the conductivity is thought…
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS$_2$ at room temperature. From the radial distribution function we find nearest neighbor…
A combination of molecular-dynamics (MD) computer simulation and mode-coupling theory (MCT) is used to elucidate the structure-dynamics relation in sodium-silicate melts (NSx) of varying sodium concentration. Using only the partial static…
We use molecular dynamics computer simulations to study the dynamics of amorphous (Na_2O)2(SiO_2). We find that the Na ions move in channels embedded in a SiO_2 matrix. The characteristic distance between these channels gives rise to a…
Positional disorder has been introduced into the atomic structure of certain crystalline lattices, and the orientationally-averaged structure factor S(k) and pair-correlation function g(r) of these disordered lattices have been studied.…
We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
We explore progress in understanding the behaviour of cation conducting glasses, within the context of an evolving ''dynamic structure model'' (DSM). This behaviour includes: in single cation glasses a strong dependence of ion mobility on…
To find the origin of the diffusion channels observed in sodium-silicate glasses, we have performed classical molecular dynamics simulations of Na$_2$O--4SiO$_2$ during which the mass of the Si and O atoms has been multiplied by a tuning…
We investigate structural and dynamical properties of moderately polydisperse emulsions across an extended range of droplet volume fractions phgr, encompassing fluid and glassy states up to jamming. Combining experiments and simulations, we…
In the present work, we study the structural, electronic and optical properties of Sodium Based Cubic Fluoro-perovskites: NaBF$_3$ (B= Ca, Mg or Zn) using DFT and TDDFT methods. We performed the density functional theory DFT calculations…
Interacting magnetic nanoparticles display a wide variety of magnetic behaviors that are now being gathered in the emerging field of 'supermagnetism.' We have investigated how the out-of-equilibrium dynamics in the disordered superspin…
In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al2O3-SiO2 (CMAS) and ternary CaO-Al2O3-SiO2 (CAS)…
Based on density-functional perturbation theory we have computed the photoelastic tensor of a model of sodium silicate glass of composition (Na$_2$O)$_{0.25}$(SiO$_2$)$_{0.75}$ (NS3). The model (containig 84 atoms) is obtained by quenching…
Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…
Glasses are known to have medium range order (MRO) but its link to any experimentally measurable quantity is still ambiguous. The first sharp diffraction peak (FSDP) in structure-factor S(q) obtained from diffraction experiments on glasses…
Quaternary CaO-MgO-Al2O3-SiO2 glasses are important constituents of the Earth's lower crust and mantle, and they also have important industrial applications such as in metallurgical processes, concrete production and emerging low-CO2 cement…