SIMULATION OF STRUCTURE OF AMORPHOUS GeO2 BY STATICAL RELAXATION METHOD

Abstract

Structure of amorphous GeO2 has been studied by computer simulation in a model containing 3000 particles under periodic boundary conditions. We proposed for the first time the new interatomic potentials for GeO2 which have weak electrostatic interactions and the Morse type short-range interactions. Models of amorphous GeO2 have been obtained by Statical Relaxation method. Calculations showed that structural characteristics of the models agree well with the experiment, moreover, the agreement is better than those observed recently by using traditional BKS type potentials. Furthermore, the atomization energy of the model has the realistic value compared with the experimental data. Microstructure of a model has been analyzed through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Structure of amorphous GeO2 model is a tetrahedral network, the mean coordination number is equal to 4 and 2 for the Ge-O and O-Ge pairs, respectively.