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A practical method to determine glass transition temperature in molecular dynamics simulation of mixed ionic glasses

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
351
Identifiers
DOI: 10.1016/s0009-2614(01)01360-4
Disciplines
  • Physics

Abstract

Abstract 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.

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