8-12 July 2013
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=13&confId=32"><font color=#ff0000>SAIP2013 PROCEEDINGS AVAILABLE</font></a>

Molecular dynamics simulations of Ti and Y impurities in tin-dioxide (SnO2)

9 Jul 2013, 17:40
Poster Presentation Track A - Division for Condensed Matter Physics and Materials Poster1


Dr Thuto Mosuang (University of Limpopo)

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

The present study use classical molecular dynamics technique to report the effect of Ti and Y impurities in tin-dioxide.Empirical Buckingham potential has been chosen to describe the interatomic interations in tin-dioxide. Total energy NPT nose-hoover ensemble at various temperatures has been calculated in order to determine the effect of Ti and Y substitutional defects in tin-dioxide. The results obtained suggest that Ti defect lowers the energy of the host tin-dioxide. The radial distribution functions of Ti doped tin-dioxide suggest the transfromation of anatase to rutile phase at ambiemt temperatures.

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

TE Mosuang, thuto.mosuang@ul.ac.za
University of Limpopo

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Primary author

Dr Thuto Mosuang (University of Limpopo)

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