This paper shows recent progresses in the field ofcomputer simulations of inorganic glasses. Moleculardynamics simulations and energy minimization methods havebeen applied to calculate the elastic and transport proper-ties of alkali silicate glasses of compositions xM2 O · (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 15Na2 O·10CaO · 75SiO2 , which has been employed to ascertain theeffect of the replacement of CaO for Na2 O. The excellentagreement of the computed results with the experimentaldata highlights the important predictive and interpretativerole reached by computer simulations techniques.

Elastic and dynamical properties of alkali silicate glasses from computer simulations techniques / Pedone, Alfonso; Malavasi, Gianluca; CORMACK A., N; Segre, Ulderico; Menziani, Maria Cristina. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 120:4-6(2008), pp. 557-564. [10.1007/s00214-008-0434-7]

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

PEDONE, Alfonso;MALAVASI, Gianluca;SEGRE, Ulderico;MENZIANI, Maria Cristina
2008

Abstract

This paper shows recent progresses in the field ofcomputer simulations of inorganic glasses. Moleculardynamics simulations and energy minimization methods havebeen applied to calculate the elastic and transport proper-ties of alkali silicate glasses of compositions xM2 O · (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 15Na2 O·10CaO · 75SiO2 , which has been employed to ascertain theeffect of the replacement of CaO for Na2 O. The excellentagreement of the computed results with the experimentaldata highlights the important predictive and interpretativerole reached by computer simulations techniques.
120
4-6
557
564
Elastic and dynamical properties of alkali silicate glasses from computer simulations techniques / Pedone, Alfonso; Malavasi, Gianluca; CORMACK A., N; Segre, Ulderico; Menziani, Maria Cristina. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 120:4-6(2008), pp. 557-564. [10.1007/s00214-008-0434-7]
Pedone, Alfonso; Malavasi, Gianluca; CORMACK A., N; Segre, Ulderico; Menziani, Maria Cristina
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/611769
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 43
  • ???jsp.display-item.citation.isi??? 42
social impact