Three-dimensional structure of fast ion conducting 0.5Li2S + 0.5[(1 - x)GeS2 + xGeO2] glasses from high-energy X-ray diffraction and reverse Monte Carlo simulations

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

9 Scopus Citations
View graph of relations

Author(s)

  • D. Le Messurier
  • V. Petkov
  • S. W. Martin
  • Youngsik Kim
  • Y. Ren

Detail(s)

Original languageEnglish
Pages (from-to)430-437
Journal / PublicationJournal of Non-Crystalline Solids
Volume355
Issue number7
Publication statusPublished - 15 Mar 2009
Externally publishedYes

Abstract

A high-energy X-ray diffraction study has been carried out on a series of 0.5Li2S + 0.5[(1 - x)GeS2 + xGeO2] glasses with x = 0.0, 0.1, 0.2, 0.4, 0.6 and 0.8. Structure factors were measured to wave vectors as high as 30 Å-1 resulting in atomic pair distribution functions with high real space resolution. The three dimensional atomic-scale structure of the glasses was modeled by reverse Monte Carlo simulations based on the diffraction data. Results from the simulations show that at the atomic-scale 0.5Li2S + 0.5[(1 - x)GeS2 + xGeO2] glasses may be viewed as an assembly of independent chains of (Li+ -S)2GeS2/2 and (Li+ -O)2GeO2/2 tetrahedra as repeat units, where the Li ions occupy the open space between the chains. The new structure data may help understand the reasons for the sharp maximum in the Li+ ion conductivity at x ∼ 0.2. © 2009 Elsevier B.V.

Research Area(s)

  • Mixed-anion effect, Monte Carlo simulations, Structure, Sychrotron radiation, X-ray diffraction

Bibliographic Note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to lbscholars@cityu.edu.hk.

Citation Format(s)

Three-dimensional structure of fast ion conducting 0.5Li2S + 0.5[(1 - x)GeS2 + xGeO2] glasses from high-energy X-ray diffraction and reverse Monte Carlo simulations. / Messurier, D. Le; Petkov, V.; Martin, S. W. et al.
In: Journal of Non-Crystalline Solids, Vol. 355, No. 7, 15.03.2009, p. 430-437.

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