Computer simulation of glass formation from simple model liquids

Abstract

Computer simulation techniques have been applied to the process of glass formation from simple model atomic and molecular liquids. Owing to the economic restrictions of ultrafast quench rates the „computer glass transition“ as characterised by the change in apparent heat capacity is seen to be so diffuse that applications to quasi-thermodynamic transitions as observed in the laboratory are severely limited. Preliminary results for a simulation of a small periodic diatomic molecular liquid (modelling chlorine) are compared with data on model atomic liquids. The influence on glass formation of the form of the interaction potential, the periodic sample size and the quench rate are discussed and the structural properties of the quenched states are compared.