COMPUTER-SIMULATION OF GLASS STRUCTURES

There are several computer simulation methods which can be used to generate glass structures. Among these are the methods which are used together with interatomic or intermolecular potential functions and which starting with an arbitrary initial configuration find structures corresponding to representative local minima in the potential energy surface. These include relaxation techniques, Monte-Carlo (MC) methods and molecular dynamics (MD). These are discussed. MC and MD simulations have the advantage that they sample configurations with thermodynamic probabilities and can be cooled through the glass transition. If the data are obtained carefully, MD simulations are found to display the time dependent character of the experimental glass transition. Glass structures obtained by cooling MD simulations of the fluid are discussed and compared with diffraction results. © 1990.