In this manuscript, classical molecular dynamics simulations (MD) have been applied to study the short and medium range order of very complex vanadium containing glasses with the aim of improving the first microscopic picture of such materials. A rigid ionic force-field has been extended to include the V5+-O, V4+-O and Cu2+-O interatomic pair parameters and tested to reproduce structural properties of known crystal phases with quite good accuracy. Then the structure of Na2O-SiO2, CaO-MgO-Al2O3-SiO2 and Na2O-P2O5 glass compositions in which vanadium is present in the range 1-72 wt% (0.3-60 mol.%) have been fully described in terms of vanadium local structure and Qn distributions. A fairly good agreement was found with experimental data further validating our computational models and providing a computational approach that could be used and extend to investigate in detail the structural information (V-V distances, V-O-V linkages and BO/NBO) directly correlated to macroscopic properties of application interest.

Insight into the Structure of Vanadium containing Glasses: a Molecular Dynamics Study / Ori, Guido; Montorsi, Monia; Pedone, Alfonso; Siligardi, Cristina. - In: JOURNAL OF NON-CRYSTALLINE SOLIDS. - ISSN 0022-3093. - ELETTRONICO. - 357(2011), pp. 2571-2579. [10.1016/j.jnoncrysol.2011.02.002]

Insight into the Structure of Vanadium containing Glasses: a Molecular Dynamics Study

ORI, GUIDO;MONTORSI, Monia;PEDONE, Alfonso;SILIGARDI, Cristina
2011

Abstract

In this manuscript, classical molecular dynamics simulations (MD) have been applied to study the short and medium range order of very complex vanadium containing glasses with the aim of improving the first microscopic picture of such materials. A rigid ionic force-field has been extended to include the V5+-O, V4+-O and Cu2+-O interatomic pair parameters and tested to reproduce structural properties of known crystal phases with quite good accuracy. Then the structure of Na2O-SiO2, CaO-MgO-Al2O3-SiO2 and Na2O-P2O5 glass compositions in which vanadium is present in the range 1-72 wt% (0.3-60 mol.%) have been fully described in terms of vanadium local structure and Qn distributions. A fairly good agreement was found with experimental data further validating our computational models and providing a computational approach that could be used and extend to investigate in detail the structural information (V-V distances, V-O-V linkages and BO/NBO) directly correlated to macroscopic properties of application interest.
357
2571
2579
Insight into the Structure of Vanadium containing Glasses: a Molecular Dynamics Study / Ori, Guido; Montorsi, Monia; Pedone, Alfonso; Siligardi, Cristina. - In: JOURNAL OF NON-CRYSTALLINE SOLIDS. - ISSN 0022-3093. - ELETTRONICO. - 357(2011), pp. 2571-2579. [10.1016/j.jnoncrysol.2011.02.002]
Ori, Guido; Montorsi, Monia; Pedone, Alfonso; Siligardi, Cristina
File in questo prodotto:
File Dimensione Formato  
sdarticle.pdf

accesso aperto

Tipologia: Versione dell'editore (versione pubblicata)
Dimensione 821.98 kB
Formato Adobe PDF
821.98 kB Adobe PDF Visualizza/Apri
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: http://hdl.handle.net/11380/648560
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 35
  • ???jsp.display-item.citation.isi??? 33
social impact