相关论文: Structure and vibrational properties of sodium sil…
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…
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…
The vibrational properties of three sodosilicate glasses have been investigated in the framework of Density Functional Theory. The pure vibrational density of states has been calculated for all systems and the different vibrational modes…
We have determined the vibrational properties of a sodium tetrasilicate (Na$_{2}$Si$_{4}$O$_{9}$) glass model generated by molecular dynamics simulations. The study has been carried out using a classical valence force fields approach as…
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…
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 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…
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…
We study the vibrational and electronic 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 compute the vibrational density of states for the…
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…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
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…
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…
Glasses are structurally liquid-like, but mechanically solid-like. Most attempts to understand glasses start from liquid state theory. Here we take the opposite point of view, and use concepts from solid state physics. We determine the…
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…
The short and medium range structure of a NaFeSi2O6 (NFS) glass has been investigated by high-resolution neutron diffraction with Fe isotopic substitution, combined with Empirical Potential Structure Refinement (EPSR) simulations. The…
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,…
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…
Using density functional molecular dynamics simulations, we analyze the broken chemical order in a GeS$_2$ glass and its impact on the dynamical properties of the glass through the in-depth study of the vibrational eigenvectors. We find…
We compare the vibrational properties of model SiO_2 glasses generated by molecular-dynamics simulations using the effective force field of van Beest et al. (BKS) with those obtained when the BKS structure is relaxed using an ab initio…