Chemical Physics Letters, Vol.351, No.1-2, 99-104, 2002
A practical method to determine glass transition temperature in molecular dynamics simulation of mixed ionic glasses
A practical method to determine glass transition temperature T-g in molecular dynamics (MD) simulation is proposed. The method is applied for a fluorozirconate glass under various pressures. The values of T-g are 'kinetically' determined as the temperature at which the arrested time of constituting ions reaches to a predefined value. The arrested time is estimated as the time at which the mean-square displacement (MSD) exceeds a predefined value. The scatter of 'kinetic' T-g is obviously smaller than that of 'thermodynamic' T-g. The present method is practically useful in order to determine T-g in the MD simulations of multi-component ionic glasses. (C) 2002 Elsevier Science B.V. All rights reserved.