Simona Ispas
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View article: Surface properties of alkali silicate glasses: Influence of the modifiers
Surface properties of alkali silicate glasses: Influence of the modifiers Open
Using large-scale molecular dynamics simulations, we investigate the surface properties of lithium, sodium, and potassium silicate glasses containing 25 mol % of alkali oxide. The comparison of two types of surfaces, a melt-formed surface …
View article: Surface properties of alkali silicate glasses: Influence of the modifiers
Surface properties of alkali silicate glasses: Influence of the modifiers Open
Using large-scale molecular dynamics simulations, we investigate the surface properties of lithium, sodium, and potassium silicate glasses containing 25 mole % of alkali oxide. The comparison of two types of surfaces, a melt-formed surface…
View article: Fracture of silicate glasses: Microcavities and correlations between atomic-level properties
Fracture of silicate glasses: Microcavities and correlations between atomic-level properties Open
We use large-scale simulations to investigate the dynamic fracture of silica\nand sodium-silicate glasses under uniaxial tension. The stress-strain curves\ndemonstrate that silica glass is brittle whereas the glasses rich in Na show\nprono…
View article: Fracture of silicate glasses: Micro-cavities and correlations between atomic-level properties
Fracture of silicate glasses: Micro-cavities and correlations between atomic-level properties Open
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 pronounc…
View article: Origin of the non-linear elastic behavior of silicate glasses
Origin of the non-linear elastic behavior of silicate glasses Open
For small tension the response of a solid to an applied stress is given by Hooke's law. Outside this linear regime the relation between stress and strain is no longer universal and at present there is no satisfactory insight on how to conn…
View article: DFTB study of silica glass under pressure (figures/samples trajectories)
DFTB study of silica glass under pressure (figures/samples trajectories) Open
This deposit contains: 1) Configurations (XYZ format) for selected densities/pressures (~100 configurations) extracted from the corresponding DFTB trajectories. (see configs-2-deposit.zip). The file readme-configs-2-deposit.txt gives detai…
View article: DFTB study of silica glass under pressure (figures/samples trajectories)
DFTB study of silica glass under pressure (figures/samples trajectories) Open
This deposit contains: 1) Configurations (XYZ format) for selected densities/pressures (~100 configurations) extracted from the corresponding DFTB trajectories. (see configs-2-deposit.zip). The file readme-configs-2-deposit.txt gives detai…
View article: DFTB study of silica glass under pressure (figures/samples trajectories)
DFTB study of silica glass under pressure (figures/samples trajectories) Open
This deposit contains: 1) Configurations (XYZ format) for selected densities/pressures (~100 configurations) extracted from the corresponding DFTB trajectories. (see configs-2-deposit.zip). The file readme-configs-2-deposit.txt gives detai…
View article: First-principles study of the surface of silica and sodium silicate glasses
First-principles study of the surface of silica and sodium silicate glasses Open
We use \\textit{ab initio} molecular dynamics simulations to investigate the\nproperties of the dry surface of pure silica and sodium silicate glasses. The\nsurface layers are defined based on the atomic distributions along the\ndirection …
View article: Percolation transitions in compressed SiO2 glasses
Percolation transitions in compressed SiO2 glasses Open
Amorphous-amorphous transformations under pressure are generally explained by changes in the local structure from low to higher fold coordinated polyhedra [1-4]. However, as the notion of scale invariance at the critical thresholds has not…
View article: Roughness and Scaling Properties of Oxide Glass Surfaces at the Nanoscale
Roughness and Scaling Properties of Oxide Glass Surfaces at the Nanoscale Open
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 wav…
View article: Structure and vibrational properties of sodium silicate glass surfaces
Structure and vibrational properties of sodium silicate glass surfaces Open
Using molecular dynamics simulations, we investigate how the structural and vibrational properties of the surfaces of sodo-silicate glasses depend on the sodium content as well as the nature of the surface. Two types of glass surfaces are …
View article: Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver/Silica Interface in Silver Nanoparticles Embedded in SiO<sub>2</sub>: Implications for Ag<sup>+</sup> Release
Density Functional Theory Study of the Spontaneous Formation of Covalent Bonds at the Silver/Silica Interface in Silver Nanoparticles Embedded in SiO<sub>2</sub>: Implications for Ag<sup>+</sup> Release Open
International audience
View article: Vibrational properties of sodosilicate glasses from first-principles calculations
Vibrational properties of sodosilicate glasses from first-principles calculations Open
International audience
View article: First-principles simulations of glass-formers
First-principles simulations of glass-formers Open
In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this a…