相关论文: Structural properties of various sodium thiogerman…

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…

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…

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…

We study the structural and dynamical characteristics of the sodium atoms inside and outside the ``diffusion channels'' in glassy Na$_2$O-4SiO$_2$ (NS4) using classical molecular dynamics. We show that on average neither energetic arguments…

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…

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…

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…

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 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 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…

The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form…

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…

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…

The structure of (GeS$_2$)$_{0.75}$(Ga$_2$S$_3$)$_{0.25}$ and (GeS$_2$)$_{0.83}$(Ga$_2$S$_3$)$_{0.17}$ glasses was investigated by Raman scattering, high energy X-ray diffraction and extended X-ray absorption fine structure (EXAFS)…

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…

Present paper reports, the structural, microstructural, electrical, dielectric properties and ion dynamics of a sodium based solid polymer electrolyte films comprising of PEO8-NaPF6+ x wt. % SN. The structural and surface morphology…

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,…

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 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 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…