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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)…
We propose that glass-forming liquids are intrinsically under the influences of both fluctuating interactions and random fields well-known in the field of spin systems. This is due to the frustration between the isotropic and anisotropic…
Several experiments on molecular and metallic glasses have shown that the ability of vapor deposition to produce ultrastable glasses is correlated with their structural and thermodynamic properties. Here we investigate the vapor deposition…
Recent theories predict that when a supercooled liquid approaches the glass transition, particle clusters with a special "amorphous order" nucleate within the liquid, which lead to static correlations dictating the dramatic slowdown of…
Properties of local minima as a function of density are studied in a binary Lennard-Jones system for kinetic equipartition temperatures $T=1.0$ (normal liquid), 0.5 (supercooled liquid), and 0.4 (glass), in reduced units. The number of…
The vibrational dynamics of a model polymer glass is studied by Molecular Dynamics simulations. The focus is on the "soft" monomers with high participation to the lower-frequency vibrational modes contributing to the thermodynamic anomalies…
Using molecular simulations and theory, we develop an explicit mapping of the contribution of molecular relaxation modes in glassy thermosets to the shear modulus, where the relaxations were tuned by altering the polarity of side groups.…
Liquids near the glass transition exhibit dynamical heterogeneity, i.e. local relaxation rates fluctuate strongly over space and time. Here we introduce a simple continuum model that allows for quantitative predictions for the correlators…
We study glass behavior in a mixture of elliptic and circular particles in two dimensions at low temperatures using an orientation-dependent Lennard-Jones potential. The ellipses have a mild aspect ratio ($\sim 1.2$) and tend to align at…
Using molecular dynamics simulation we examine changeovers among crystal, glass, and liquid at high density in a two dimensional binary mixture. We change the ratio between the diameters of the two components and the temperature. The…
The shear-banding instability in quasi-statically driven bulk metallic glasses emerges from collective dynamics, mediated by shear transformation zones and associated non-local elastic interactions. It is also phenomenologically known that…
Ordering of disordered materials occurs during the activated process of nucleation that requires the formation of critical clusters that have to surmount a thermodynamic barrier. The characterization of these clusters is experimentally…
New metallic glasses containing La or Ce have been introduced that have dynamic properties bordering on extremes of conventional metallic glasses. This provides opportunity to test trends or correlations established before in molecular and…
Machine learning techniques have been used to quantify the relationship between local structural features and variations in local dynamical activity in disordered glass-forming materials. To date these methods have been applied to an array…
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…
Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
We investigate a binary Lennard-Jones mixture with molecular dynamics simulations. We consider first a system cooled linearly in time with the cooling rate gamma. By varying gamma over almost four decades we study the influence of the…
The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the…
We here discuss the results of 3d MonteCarlo simulations of a minimal lattice model for gelling systems. We focus on the dynamics, investigated by means of the time autocorrelation function of the density fluctuations and the particle mean…