9-13 July 2012
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=11&confId=14"><font color=#ff0000>SAIP2012 PROCEEDINGS AVAILABLE</font></a>

Computational study of O vacancy and Ti doped tin-dioxide(SnO<sub>2</sub>)

10 Jul 2012, 17:30
2h
IT Building

IT Building

Poster Presentation Track G - Theoretical and Computational Physics Poster Session

Speaker

Mr NDUMA NTIMANE (UNIVERSITY OF LIMPOPO)

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

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

NO

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

YES

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.

Primary authors

Mr NDUMA NTIMANE (UNIVERSITY OF LIMPOPO) Dr THUTO MOSUANG (UNIVERSITY OF LIMPOPO)

Co-author

Dr ERASMUS RAMMUTLA (UNIVERSITY OF LIMPOPO)

Presentation Materials