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In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
In the framework of topological constraint theory, network glasses are classified as flexible, stressed--rigid, or isostatic if the number of atomic constraints is smaller, larger, or equal to the number of atomic degrees of freedom. Here,…
In the recent years, much attention has been devoted to the inhomogeneous nature of the mechanical response at the nano-scale in disordered solids. Clearly, the elastic heterogeneities that have been characterized in this context are…
We performed calorimetric studies of 26 metallic glasses and calculated the excess entropy and excess enthalpy with respect to their counterpart crystals. On this basis, we introduced a dimensionless entropy-based parameter {\sigma}scl,…
Glass is a microscopically disordered, solid form of matter that results when a fluid is cooled or compressed in such a fashion that it does not crystallise. Almost all types of materials are capable of glass formation -- polymers, metal…
Low-density amorphous ice (LDA) is one of the most common solid materials in the Universe and a key material for understanding the many famous anomalies of liquid water. Yet, despite its significance and its discovery dating nearly 90…
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural…
Experimental results on the formation of molecular hydrogen on amorphous silicate surfaces are presented for the first time and analyzed using a rate equation model. The energy barriers for the relevant diffusion and desorption processes…
We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…
We investigate structural order in glassy water by performing classical molecular dynamics simulations using the extended simple point charge (SPC/E) model of water. We perform isochoric cooling simulations across the glass transition…
The low temperature acoustic and thermal properties of amorphous, glassy materials are remarkably similar. All these properties are described theoretically with reasonable quantitative accuracy by assuming that the amorphous solid contains…
We investigated the relative stability of the amorphous vs crystalline nanoparticles of size ranging between 0.8 and 1.8 nm. We found that, at variance from bulk systems, at low T small nanoparticles are amorphous and they undergo to an…
Amorphous silica deforms viscoplastically at elevated temperatures, as is common for brittle glasses. The key mechanism of viscoplastic deformation involves interatomic bond switching, which is known to be a thermally activated process. In…
We present a laboratory study of silicate glasses of astrophysically relevant compositions including olivines, pyroxenes and melilites. With emphasis on the classic Si-O stretching feature near 10 microns, we compare infrared spectra of our…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
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…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
Many properties of solids such as the glass state are commonly treated as nonequilibrium phenomena, which involve many conceptual difficulties. However, few studies have addressed the problem of understanding equilibrium itself. Equilibrium…
Colloidal glasses form from hard spheres, nearly hard spheres, ellipsoids and platelets or their attractive variants have been studied in detail. Complementing and checking theoretical approaches and simulations, the many different types of…
We study different solid phases of Helium-four, by means of Path Integral Monte Carlo simulations based on a recently developed "worm" algorithm. Our study includes simulations that start off from a high-T gas phase, which is then…