Related papers: Direct ab initio MD simulation of silver ion diffu…
Simple statistical agglomeration models can provide a universal link between the local structure and the glass transition temperature in network glasses. We first stress the physical features of the models and the hypothesis made, and then…
Temperature modulated Alternating Differential Scanning Calorimetric (ADSC) studies show that Se rich Ge0.15Se0.85-xAgx (0 <= x <= 0.20) glasses are microscopically phase separated, containing Ag2Se phases embedded in a Ge0.15Se0.85…
A model glass with fast and slow processes is studied. The statics is simple and the facilitated slow dynamics is exactly solvable. The main features of a fragile glass take place: Kauzmann transition, Vogel-Fulcher law, Adam-Gibbs relation…
A theoretical and experimental study of the Intermediate Phase (IP) in GexSe1-x is presented. Based on ab initio molecular dynamics (MD) models of these glasses, a generic atomic picture of the IP is discussed thoroughly. X-Ray Absorption…
Ion-conducting glasses and polymer systems show several characteristic peculiarities in their composition-dependent diffusion properties and in their dynamic response. First we give a brief review of the current understanding of the ion…
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…
It is common practice to discuss the temperature effect on molecular dynamics of glass formers above the melting temperature in terms of the Arrhenius law. Using dielectric spectroscopy measurements of dc-conductivity and structural…
In this contribution a numerical model is developed to study the time dynamics of photoluminescence emitted by Tb3+ doped multimode chalcogenide-selenide glass fibers pumped by laser light at approximately 2 microns. The model consists of a…
We have developed models of metallic alloy glass forming ability based on newly computationally accessible features obtained from molecular dynamics simulations. In this work we showed that it is possible to increase the predictive value of…
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…
Raman and calorimetric studies on Ge_xSe_{1-x} glasses have provided evidence for the existence of the intermediate phase (IP) in chalcogenide and other glasses. Here, we present X-Ray Absorption Near Edge Structure (XANES) measurements on…
A structural study is presented of ab-initio molecular dynamics simulations of Ge-As-Se calcogenide glasses performed at the same mean coordination number but differing stoichiometry ranging between Se rich and Se poor glasses. Starting…
Atomic scale computer simulations on structures and photo induced volume changes of flatly and obliquely deposited amorphous selenium films have been carried out in order to understand how the properties of chalcogenide glasses are…
While experiments and simulations have provided a rich picture of the dynamic heterogeneity in glasses at constant temperature or under steady shear, the dynamics of glasses under oscillatory shear remain comparatively less explored. Recent…
After a brief introduction to the dynamics of supercooled liquids, we discuss some of the advantages and drawbacks of computer simulations of such systems. Subsequently we present the results of computer simulations in which the dynamics of…
The problem for molecular identification knows many solutions which include mass spectrometers whose mass sensitivity depends on the performance of the detector involved. The purpose of this article is to show by means of molecular dynamics…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
Generative models show great promise for the inverse design of molecules and inorganic crystals, but remain largely ineffective within more complex structures such as amorphous materials. Here, we present a diffusion model that reliably…