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Kim, Youngsik
YK Research
Research Interests
  • Ionic conducting ceramic electrolyte membranes, energy conversion and storage materials and devices

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Three-dimensional structure of fast ion conducting 0.5Li(2)S+0.5[(1-x)GeS2 + xGeO(2)] glasses from high-energy X-ray diffraction and reverse Monte Carlo simulations

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Title
Three-dimensional structure of fast ion conducting 0.5Li(2)S+0.5[(1-x)GeS2 + xGeO(2)] glasses from high-energy X-ray diffraction and reverse Monte Carlo simulations
Author
Le Messurier, D.Petkov, V.Martin, S. W.Kim, YoungsikRen, Y.
Keywords
Mixed-anion effect; Monte Carlo simulations; Structure; Sychrotron radiation; X-ray diffraction
Issue Date
2009-03
Publisher
ELSEVIER SCIENCE BV
Citation
JOURNAL OF NON-CRYSTALLINE SOLIDS, v.355, no.7, pp.430 - 437
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 A-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.
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DOI
10.1016/j.jnoncrysol.2009.01.006
ISSN
0022-3093
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ECHE_Journal Papers
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