The role of Mg in soda-lime glasses was elucidated by classical molecular dynamics (MD) simulations. Theeffect of the replacement of CaO for MgO on the structure, transport, and elastic properties of a series ofglasses with compositions 15Na2O · (10 - x)CaO · xMgO · 75SiO2 (x ) 0, 5, and 10 mol) was studied. Differentstructural roles were found for the Ca and Mg ions. The former, coordinated by six oxygen atoms, acts as anetwork modifier, while the latter, four-fold coordinated, participates in the silica network. Consequently, Naion diffusion is favored by the replacement of MgO for CaO in these glasses, as shown by variation in thecomputed diffusion coefficients and activation energy of the process in the series of glasses studied. Moreover,the consequences of these structural modifications on the elastic properties (Young’s modulus, shear modulus,bulk modulus, Poisson’s ratio, and compressibility) of the glasses were evaluated by means of energyminimization techniques carried out on the structures obtained by MD simulations.

Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations / Pedone, Alfonso; Malavasi, Gianluca; Menziani, Maria Cristina; Segre, Ulderico; Cormack, A. N.. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - ELETTRONICO. - 112 (29):(2008), pp. 11034-11041. [10.1021/jp8016776]

Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations

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

Abstract

The role of Mg in soda-lime glasses was elucidated by classical molecular dynamics (MD) simulations. Theeffect of the replacement of CaO for MgO on the structure, transport, and elastic properties of a series ofglasses with compositions 15Na2O · (10 - x)CaO · xMgO · 75SiO2 (x ) 0, 5, and 10 mol) was studied. Differentstructural roles were found for the Ca and Mg ions. The former, coordinated by six oxygen atoms, acts as anetwork modifier, while the latter, four-fold coordinated, participates in the silica network. Consequently, Naion diffusion is favored by the replacement of MgO for CaO in these glasses, as shown by variation in thecomputed diffusion coefficients and activation energy of the process in the series of glasses studied. Moreover,the consequences of these structural modifications on the elastic properties (Young’s modulus, shear modulus,bulk modulus, Poisson’s ratio, and compressibility) of the glasses were evaluated by means of energyminimization techniques carried out on the structures obtained by MD simulations.
2008
112 (29)
11034
11041
Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations / Pedone, Alfonso; Malavasi, Gianluca; Menziani, Maria Cristina; Segre, Ulderico; Cormack, A. N.. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - ELETTRONICO. - 112 (29):(2008), pp. 11034-11041. [10.1021/jp8016776]
Pedone, Alfonso; Malavasi, Gianluca; Menziani, Maria Cristina; Segre, Ulderico; Cormack, A. N.
File in questo prodotto:
File Dimensione Formato  
Malavasi2.pdf

Accesso riservato

Tipologia: Versione dell'autore revisionata e accettata per la pubblicazione
Dimensione 829.64 kB
Formato Adobe PDF
829.64 kB Adobe PDF   Visualizza/Apri   Richiedi una copia
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/11380/596541
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 87
  • ???jsp.display-item.citation.isi??? 83
social impact