Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (01): 10-13.doi: 10.3866/PKU.WHXB20020103

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Molecular Dynamics Simulation of Fast Li Conduction in Fluoroborate Glasses

Xu Hua;Shao Jun   

  1. Department of Chemistry,Changshu College,Changshu 215500;Department of Chemistry,Shanghai University,Shanghai 201800
  • Received:2001-06-07 Revised:2001-08-14 Published:2002-01-15
  • Contact: Xu Hua

Abstract: The conductivities in Fluoroborate glasses were calculated by molecular dynamics simulation method at near and higher than glass transition temperatures.There are seven simulated systems which coverd almost all glass formation area in Li2OLiFB2O3 system.The limited conductivities and their change with temperature,activition energy of MD simulation are well in agreement with experimental data.   Some early researches showed that in fast conducting solid electrolytes one of their typical characteristics is that only one kind of carrier ion migrates.It was shown that in our simulation the contribution to electrical conductivity from F ion must be taken into account.Using activation energy data,the relative conductivites among those simulated systems and experimental systems can be explained perfectly.

Key words: Molecular dynamics simulation, Fluoroborate glass, Fast ion conductor