8-12 July 2013
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
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, firstname.lastname@example.org University of Limpopo