Related papers: Modeling glasses from first-principles using rando…
Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…
We investigate the properties of the glass phase of a recently introduced spin glass model of soft spins subjected to an anharmonic quartic local potential, which serves as a model of low temperature molecular or soft glasses. We solve the…
We introduce simple models, inspired by previous models for froths and covalent glasses, with trivial equilibrium properties but dynamical behaviour characteristic of strong glass forming systems. These models are also a generalization of…
We numerically elucidate the microscopic mechanisms controlling the relaxation dynamics of a three-dimensional lattice glass model that has static properties compatible with the approach to a random first-order transition. At low…
We analyze a simple dynamical model of glasses, based on the idea that each particle is trapped in a local potential well, which itself evolves due to hopping of neighbouring particles. The glass transition is signalled by the fact that the…
We study the distribution of overlaps of glassy minima, taking proper care of residual symmetries of the system. Ensembles of locally stable, low lying glassy states are efficiently generated by rapid cooling from the liquid phase which has…
In this note I present a simplified version of the recent computation (Mezard and Parisi 1998, 1999) of the properties of glasses in the low temperature phase in the framework of the replica theory, using an extension of the tools used in…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
Inorganic glasses, produced by the melt-quenching of a concoction of minerals, compounds, and elements, can possess unique optical and elastic properties along with excellent chemical, and thermal durability. Despite the ubiquitous use of…
We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations between local structures arises from their overlap and,…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
We investigate the statistical mechanics of glass-forming materials and jamming matter by means of a geometrically driven approach based on a revised cell theory. By considering the system as constituted of jammed blocks of increasing…
Topological constraint theory has become an increasingly popular tool to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. This approach reduces complex disordered…
The present paper proposes a Statistical Mechanics approach to the inherent states of glassy systems and granular materials, following the original ideas developed by Edwards for granular materials. Two lattice models, a diluted Spin Glass…
We present a simple mathematical model of glassy dynamics seen as a random walk in a directed, weighted network of minima taken as a representation of the energy landscape. Our approach gives a broader perspective to previous studies…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
We consider a Lattice Gas model in which the sites interact via infinite-ranged random couplings independently distributed with a Gaussian probability density. This is the Lattice Gas analogue of the well known Sherrington-Kirkpatrick Ising…
Creating amorphous solid states by randomly bonding an ensemble of dense liquid monomers is a common procedure which is applied to create a variety of materials such as epoxy resins, colloidal gels, and vitrimers. The properties of the…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
Liquid water and vitreous B$_2$O$_3$ are the endpoints of a continuous range of random networks in which hydrogen bonds gradually replace covalent bonds. Previous work has shown that glasses can be obtained by quenching in the range $x \le$…