Related papers: Experimentally Constrained Molecular Relaxation: T…
We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach…
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…
The discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is studied by Monte Carlo simulations. A continuous transition is found from a phase with a thermally-induced roughness to a glassy one in which…
We numerically study dynamical properties of the one-component Gaussian Core Model in the supercooled states. We find that nucleation is suppressed as density increases. Concomitantly the system exhibits glassy slow dynamics characterized…
A theoretical analysis [Angelani et al., Phys. Rev. Lett. 96, 065702 (2006)] predicts glassy behaviour of light in a nonlinear random medium. This implies slow dynamics related to the presence of many metastable states. We consider very…
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS$_2$ at room temperature. From the radial distribution function we find nearest neighbor…
Successful computer studies of glass-forming materials need to overcome both the natural tendency to structural ordering and the dramatic increase of relaxation times at low temperatures. We present a comprehensive analysis of eleven…
We use replica exchange Monte-Carlo simulations to measure the equilibrium equation of state of the disordered fluid state for a binary hard sphere mixture up to very large densities where standard Monte-Carlo simulations do not easily…
The general and practical inversion of diffraction data-producing a computer model correctly representing the material explored - is an important unsolved problem for disordered materials. Such modeling should proceed by using our full…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
We study numerically a monodisperse model of interacting classical particles predicted to exhibit a static liquid-glass transition. Using a dynamical Monte Carlo method we show that the model does not freeze into a glassy phase at low…
The structure of $\mathrm{Ge}_x\mathrm{Te}_{100-x}$ (x = 14.5, 18.7, 23.6) glasses prepared by twin roller quenching technique was investigated by neutron diffraction, X-ray diffraction and Ge-K-edge X-ray absorption spectroscopy…
Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here we introduce a technique for modeling these excitations in an infinite disordered medium with a…
We introduce and study a model which admits a complex landscape without containing quenched disorder. Continuing our previous investigation we introduce a disordered model which allows us to reconstruct all the main features of the original…
We study two dimensional frustrated but non-disordered systems applying a replica approach to a stripe forming model with competing interactions. The phenomenology of the model is representative of several well known systems, like high-Tc…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
We use a swap Monte Carlo algorithm to numerically prepare bulk glasses with kinetic stability comparable to that of glass films produced experimentally by physical vapor deposition. By melting these systems into the liquid state, we show…
We calculate thermodynamic properties of a disordered model insulator, starting from the ideal simple-cubic lattice ($g = 0$) and increasing the disorder parameter $g$ to $\gg 1/2$. As in earlier Einstein- and Debye- approximations, there…