Molecular dynamics study of Li2SiS3 glass

✍ Scribed by M. Seshasayee; K. Muruganandam

• Publisher: Elsevier Science
• Year: 1996
• Tongue: English
• Weight: 286 KB
• Volume: 91
• Category: Article
• ISSN: 0167-2738
• DOI: 10.1016/s0167-2738(96)83031-1

✦ Synopsis

Molecular dynamics simulation has been carried out for highly conducting Li,SiS, glass at temperatures ranging from 300-1800 K in order to investigate the glass structure and dynamical behaviour of the mobile ions Li'. The glass transition temperature obtained from the change in energy and diffusion constant D of Li' as temperature is lowered occurs around 750 K. Silicon is predominantly pentacoordinated to sulphur atoms at an average distance 2.19 A, the geometry around Si being approximately square pyramidal. The glass matrix shows little change with temperature. Room temperature value of diffusion constant (0) of Li' is 3.53 X lo-" mz SC'. Lithium ions are surrounded by four sulphur atoms, Li-S distance being 2.61 A.