Reverse Monte Carlo study of the 40Li sub(2)O-60P sub(2)O sub(5) glass

Short-range order in the ionically conducting 40Li sub(2)O-60P sub(2)O sub(5) glass has been studied by the reverse Monte Carlo (RMC) method, using X-ray diffraction data. The initial configuration for RMC was obtained by constant volume molecular dynamics simulation. The glass matrix made up of a t...

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Bibliographic Details
Published inSolid state communications Vol. 113; no. 1; pp. 35 - 39
Main Authors Sistla, R K, Seshasayee, M
Format Journal Article
LanguageEnglish
Published 01.01.1999
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Summary:Short-range order in the ionically conducting 40Li sub(2)O-60P sub(2)O sub(5) glass has been studied by the reverse Monte Carlo (RMC) method, using X-ray diffraction data. The initial configuration for RMC was obtained by constant volume molecular dynamics simulation. The glass matrix made up of a three dimensional network of phosphate chains consisting of PO sub(4) tetrahedra. This is in contrast to the simple chain structure observed in crystalline LiPO sub(3). 60% of the oxygens are non-bridging and 87% of these form Li-O bonds at distances shorter than 2.0 angstroms. A small fraction of the non-bridging oxygens show double bond character with P-O distances less than 1.52 angstroms. Isolated P sub(2)O super(4) sub(7) super(-) and PO super(3) sub(4) super(-) ions are negligibly small in number.
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ISSN:0038-1098