8-12 July 2013
Africa/Johannesburg timezone
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Molecular dynamics simulations of Ti and Y impurities in tin-dioxide (SnO2)

Presented by Dr. Thuto MOSUANG on 9 Jul 2013 from 17:40 to 18:40
Type: Poster Presentation
Session: Poster1
Track: Track A - Division for Condensed Matter Physics and Materials


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.




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



Primary authors