Related papers: How Can Computer Simulations Contribute to Underst…
Review paper on computer simulations of the dynamics of supercooled silica.
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
1. Introduction 2. Molecular dynamics simulation of amorphous carbon structures 3. Atomistic simulation of the bombardment process during the BEN phase of diamond CVD 4. Growth of amorphous silicon 5. One-dimensional hopping in disordered…
The physics of glasses can be studied from many viewpoints, from material scientists interested in the development of new materials to statistical physicists inventing new theoretical tools to deal with disordered systems. In these lectures…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
We provide an overview of the different types of computational techniques developed over the years to study supercooled liquids, glassy materials and the physics of the glass transition. We organise these numerical strategies into four…
We present the results of a molecular dynamics computer simulation in which we investigate the dynamics of silica. By considering different system sizes, we show that in simulations of the dynamics of this strong glass former surprisingly…
Recent advances in computational glass physics enable the study of computer glasses featuring a very wide range of mechanical and kinetic stabilities. The current literature, however, lacks a comprehensive data set against which different…
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…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Being able to predict the failure of materials based on structural information is a fundamental issue with enormous practical and industrial relevance for the monitoring of devices and components. Thanks to recent advances in deep learning,…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
A wide range of materials can exist in microscopically disordered solid forms, referred to as amorphous solids or glasses. Such materials -- oxide glasses and metallic glasses, to polymer glasses, and soft solids such as colloidal glasses,…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
The advent of electronic computers has revolutionised the application of statistical mechanics to the liquid state. Computers have permitted, for example, the calculation of the phase diagram of water and ice and the folding of proteins.…
Though the existence of two-level systems (TLS) is widely accepted to explain low temperature anomalies in many physical observables, knowledge about their properties is very rare. For silica which is one of the prototype glass-forming…
Computer simulations of simple model systems for liquid crystals are briefly reviewed, with special emphasis on systems of ellipsoids. First, we give an overview over some of the most commonly studied systems (ellipsoids, Gay-Berne…
In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…