9-13 July 2012
Computational study of O vacancy and Ti doped tin-dioxide(SnO2)
Presented by Mr. NDUMA NTIMANE on 10 Jul 2012 from 17:30 to 19:30
Type: Poster Presentation
Session: Poster Session
Track: Track G - Theoretical and Computational Physics
The Classical molecular dynamics simulations focused on the structure,stability and possible phase transformation in anatase to rutile tin dioxide (SnO<sub>2</sub>) is being investigated. This is done relative to titanium and oxygen vacancy defects in tin dioxide.The radial distribution functions suggest a possible structural mechanism for the transformation. Thermodynamic properties obtained from energy-temperature graphs are being discussed in relation to experiments. Equilibrium properties of rutile and anatase phases also suggest the stable phase.
Dr TE Mosuang,Thuto.Mosuang@ul.ac.za, University of Limpopo