Related papers: Surface properties of alkali silicate glasses: Inf…
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…
Using atomistic computer simulations we determine the roughness and topographical features of melt-formed (MS) and fracture surfaces (FS) of oxide glasses. We find that the topography of the MS is described well by the frozen capillary wave…
Structure and properties of magnesium silicate and borate melts and glasses were investigated by using newly parameterized interaction potentials in molecular dynamics simulations and compared with those of calcium silicate and borate. The…
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction…
The widespread use of sodium aluminosilicate glass in many engineering applications due to its mechanical and optical properties (transparency, dielectric, etc.), has become common in recent years. However, glass, a brittle material, has…
The mixed-alkali effect on the cation dynamics in silicate glasses is analyzed via molecular dynamics simulations. Observations suggest a description of the dynamics in terms of stable sites mostly specific to one ionic species. As main…
Oxide glasses are made of a network of glass former polyhedra, and modifiers which have a role in neutralizing the charge of the glass former polyhedra or depolymerize the glass network. The effect of the modifier content on the structure…
We studied a set of float glass samples prepared with different fictive temperature by previous annealing around the glass transition temperature. We compared the results to previous measurements on a series of amorphous silica samples,…
In recent years, tailoring the properties of bioactive glasses through compositional design have become the subject of widespread interest for their use in medical application, e.g., tissue regeneration. Understanding the mixed alkali…
To investigate the effect of wettability on multiphase flow in porous media, hydrophilic glass surfaces are typically modified through a silanization process. This study examines the nanoscale chemical and structural modifications of glass…
Using atomic force microscopy on silica and float glass surfaces, we give evidence that the roughness of melted glass surfaces can be quantitatively accounted for by frozen capillary waves. In this framework the height spatial correlations…
Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging…
The enhancement of surface diffusion (DS) over the bulk (DV) in metallic glasses (MGs) is well documented and likely to strongly influence the properties of glasses grown by vapor deposition. Here, we use classical molecular dynamics…
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 compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used,…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
We use large-scale simulations to investigate the dynamic fracture of silica and sodium-silicate glasses under uniaxial tension. The stress-strain curves demonstrate that silica glass is brittle whereas the glasses rich in Na show…
In this work, we use molecular dynamics simulations to study the enhancement of surface over bulk diffusion (surface enhanced diffusion) in (PbO)x(SiO2)1-x glasses. This work is motivated to better understand surface diffusion in glasses…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…
Through the positive role of alkali halides in realizing large area growth of transition metal-di-chalcogenide layers has been validated, the film-growth kinematics has not yet been fully established. This work presents a systematic…