A molecular dynamics study of the role of the cation in modifying the structure of alkali borate glasses (Articolo in rivista)

Type
Label
  • A molecular dynamics study of the role of the cation in modifying the structure of alkali borate glasses (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.jnoncrysol.2007.08.079 (literal)
Alternative label
  • Miguel Ángel González; Claudia Mondelli; Giovanna D'Angelo; Cristina Crupi (2008)
    A molecular dynamics study of the role of the cation in modifying the structure of alkali borate glasses
    in Journal of non-crystalline solids
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Miguel Ángel González; Claudia Mondelli; Giovanna D'Angelo; Cristina Crupi (literal)
Pagina inizio
  • 203 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 354 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France CNR-INFM-OGG Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France Univ Messina, Dipartimento Fis, I-98166 Messina, Italy Univ Zaragoza, CSIC, Inst Ciencia Mat Aragon, Zaragoza 50009, Spain (literal)
Titolo
  • A molecular dynamics study of the role of the cation in modifying the structure of alkali borate glasses (literal)
Abstract
  • The structures of the full series of alkali borate glasses (M(2)O)(x)(B(2)O(3))(1-x) (M = Li, Na, K, Rb and Cs) at two different concentrations, x = 0.14 and x = 0.30, have been investigated by means of molecular dynamics simulations. Additional compositions have also been investigated for the lithium and caesium borate glasses (x = 0.10, 0.20, 0.25, and 0.40). The main experimental trends are well reproduced by the simulations, even if the agreement is not quantitative. Our results indicate that lithium atoms can enter into the matrix of pure vitreous B(2)O(3) without inducing large modifications in the B-O network, even at large concentrations. However when the other alkali ions are added to the initial structure, the network opens to accommodate the larger size of the cation. These modifications induce the appearance of a low-Q shoulder or pre-peak, whose intensity increases with increasing alkali concentration as well as with increasing alkali size. (C) 2007 Elsevier B.V. All rights reserved. (literal)
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