相关论文: Characterization of the channel diffusion in a sod…

We use classical molecular dynamics simulations to study the dynamics of sodium atoms in amorphous Na$_2$O-4SiO$_2$. We find that the sodium trajectories form a well connected network of pockets and channels. Inside these channels the…

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 have studied the diffusion inside the silica network of sodium atoms initially located outside the surfaces of an amorphous silica film. We have focused our attention on structural and dynamical quantities, and we have found that the…

The structure and the electronic properties of a sodium tetrasilicate (Na${}_2$Si${}_4$O${}_9$) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method…

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…

We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the…

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…

We present a study of the structural properties of (x)Na$_2$S-(1-x)GeS$_2$ glasses through DFT-based molecular dynamics simulations, at different sodium concentrations ($0<x<0.5$). We computed the radial pair correlation functions as well…

We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…

We investigate the structure and dynamics of sodium disilicate by means of molecular dynamics computer simulation. We show that the structure is described by a partially destroyed tetrahedral SiO_4 network and a spherical super structure…

We resort to first-principles molecular dynamics, in synergy with experiments, to study structural evolution and Na$^+$ cation diffusion inside (TeO$_2$)$_{1-x}$-(Na$_2$O)$_{x}$ (x = 0.10-0.40) glasses. Experimental and modeling results…

Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…

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…

We use ab initio simulations to investigate the properties of a sodium borosilicate glass of composition 3Na_2O-B_2O_3-6SiO_2. We find that the broadening of the first peak in the radial distribution functions g_BO(r) and g_BNa(r) is due to…

Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…

We present results of molecular dynamics simulations on lithium metasilicate over a broad range of temperatures for which the silicate network is frozen in but the lithium ions can still be equilibrated. The lithium dynamics is studied via…

Bioactive glasses release ions such as sodium when implanted in the human body. However, an excess of the released ions can cause problems related to cytotoxicity. The ion release control is considered one of the primary challenges in…

The thermal conductivity of glasses is well-known to be significantly harder to theoretically describe compared to crystalline materials. Because of this fact, the fundamental understanding of thermal conductivity in glasses remain…

The slow advance of a crack in sodo-silicate glasses was studied at nanometer scale by in situ and real time atomic force microscopy (AFM) in a well controlled atmosphere. An enhanced diffusion of sodium ions in the stress gradient field at…

The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…