Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques

摘要

This paper shows recent progresses in the field of computer simulations of inorganic glasses. Molecular dynamics simulations and energy minimization methods have been applied to calculate the elastic and transport properties of alkali silicate glasses of compositions xM(2)O center dot (100 - x)SiO2 (with x = 0, 10, 15, 20, 25, 30 % mol for M = Li, Na and K) and of a soda-lime glass with composition 15Na(2)O center dot 10CaO center dot 75SiO(2), which has been employed to ascertain the effect of the replacement of CaO for Na2O. The excellent agreement of the computed results with the experimental data highlights the important predictive and interpretative role reached by computer simulations techniques.

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