Theoretical Chemistry Accounts

, Volume 120, Issue 4–6, pp 557–564

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

  • Alfonso Pedone
  • Gianluca Malavasi
  • Alastair N. Cormack
  • Ulderico Segre
  • M. Cristina Menziani
Regular Article

Abstract

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 xM2O · (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 15Na2O · 10CaO · 75SiO2, 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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Copyright information

© Springer-Verlag 2008

Authors and Affiliations

  • Alfonso Pedone
    • 1
  • Gianluca Malavasi
    • 1
  • Alastair N. Cormack
    • 2
  • Ulderico Segre
    • 1
  • M. Cristina Menziani
    • 1
  1. 1.Dipartimento di ChimicaUniversità di Modena e Reggio EmiliaModenaItaly
  2. 2.Kazuo Inamori School of Engineering, New York State College of CeramicsAlfred UniversityAlfredUSA

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