Related papers: Direct ab initio MD simulation of silver ion diffu…
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydrogen is a formidable challenge, and it is connected with the…
We study theoretically and numerically a family of multi-point dynamic susceptibilities that quantify the strength and characteristic lengthscales of dynamic heterogeneities in glass-forming materials. We use general theoretical arguments…
The slow advance of a crack in sodo-silicate glasses was studied at nanometer scale by in situ and real time atomic force microscopy (AFM) in a well controlled atmosphere. An enhanced diffusion of sodium ions in the stress gradient field at…
The predictions of a class of phenomenological trap models of supercooled liquids are tested via computer simulation of a model glass-forming liquid. It is found that a model with a Gaussian distribution of trap energies provides a good…
We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…
Silver nanocrystals have been prepared by reacting silver nitrate with ascorbic acid in aqueous solution containing a low concentration of a commercial polynaphtalene sulphonate polymer (Daxad 19). Various crystalline morphologies have been…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
Glass-forming liquids have been extensively studied in recent decades, but there is still no theory that fully describes these systems, and the diversity of treatments is in itself a barrier to understanding. Here we introduce a new simple…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
Our investigation explores the intricate domain of thermoelectric phenomena within silver (Ag)-infused chalcopyrites, focusing on compositions such as AgXTe$_2$ (where X=Ga, In) and the complex quaternary system Ag$_2$ZnSn/GeY$_2$ (with…
The problems of the intermediate-range atomic structure of glasses and of the mechanism for the glass transition are approached from the low-temperature end in terms of a scenario for the atomic organization that justifies the use of an…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
Metallic glasses are a promising class of materials celebrated for their exceptional thermal and mechanical properties. However, accurately predicting and understanding the melting temperature (T_m) and glass transition temperature (T_g)…
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…
By means of molecular dynamics simulations we examine the aging process of a strong glass former, a silica melt modeled by the BKS potential. The system is quenched from a temperature above to one below the critical temperature, and the…
Facilitated spin models were introduced some decades ago to mimic systems characterized by a glass transition. Recent developments have shown that a class of facilitated spin models is also able to reproduce characteristic signatures of the…
We study experimentally the origin of heterogeneous dynamics in strongly driven glass-forming systems. Thereto, we apply a well-defined force with a laser line trap on individual colloidal polystyrene probe particles seeded in an emulsion…