SAIP2012

Computational study of O vacancy and Ti doped tin-dioxide(SnO₂)

10 Jul 2012, 17:30

2h

IT Building

Poster Presentation Track G - Theoretical and Computational Physics Poster Session

Speaker

Mr NDUMA NTIMANE (UNIVERSITY OF LIMPOPO)

Abstract content <br> &nbsp; (Max 300 words)

The Classical molecular dynamics simulations focused on the structure,stability and possible phase transformation in anatase to rutile tin dioxide (SnO₂) 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.

Apply to be<br> consider for a student <br> &nbsp; award (Yes / No)?

YES

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

NO

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD)?

MSc

Main supervisor (name and email)<br>and his / her institution

Dr TE Mosuang,Thuto.Mosuang@ul.ac.za,
University of Limpopo

Presentation Materials

Paper

ntimane-saip2012_paper.pdf