Three-dimensional structure of multicomponent (Na2O) 0.35[(P2O5)1-x(B2O 3)x]0.65 glasses by high-energy x-ray diffraction and constrained reverse Monte Carlo simulations

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Sébastien Le Roux
  • Steve Martin
  • Randi Christensen
  • Yang Ren
  • Valeri Petkov

Detail(s)

Original languageEnglish
Article number035403
Journal / PublicationJournal of Physics Condensed Matter
Volume23
Issue number3
Publication statusPublished - 26 Jan 2011
Externally publishedYes

Abstract

Experimental structure functions for (Na2O) 0.35[(P2O5)1-x(B2O 3)x]0.65 glasses, where x = 0.0, 0.2, 0.4, 0.6, 0.8 and 1.0, have been measured by high-energy x-ray diffraction up to wavevectors of 28 Å-1 to obtain atomic pair distribution functions with high real space resolution. The experimental diffraction data have been used to guide constrained reverse Monte Carlo simulations of the three-dimensional structure of the glasses. The resulting models show that the glasses exhibit a very complex atomic-scale structure that evolves from an assembly of chains of corner shared P(O)4 tetrahedra for x= 0 to a network of B(O)4 tetrahedra and planar B(O)3 units for x= 1. In the glasses of intermediate composition (i.e. 0 <x < 1), P, B and oxygen atoms sit on the vertices of P(O)4, B(O)4 and B(O)3 units mixed in various proportions. Sodium atoms are found to fill up the cavities in between the P/B-oxygen units in a more or less random manner. The new data can provide a firm structural basis for an explanation of the mixed glass former effect where a nonlinear behavior of Na ion conductivity is observed in the (Na2O)0.35[(P2O 5)1-x(B2O3)x] 0.65 glass system. (Some figures in this article are in colour only in the electronic version) © 2011 IOP Publishing Ltd.

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Citation Format(s)

Three-dimensional structure of multicomponent (Na2O) 0.35[(P2O5)1-x(B2O 3)x]0.65 glasses by high-energy x-ray diffraction and constrained reverse Monte Carlo simulations. / Le Roux, Sébastien; Martin, Steve; Christensen, Randi; Ren, Yang; Petkov, Valeri.

In: Journal of Physics Condensed Matter, Vol. 23, No. 3, 035403, 26.01.2011.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review