SAIP2013

Computational modelling studies of structural, electronic and mechanical properties of palladium sulphide

9 Jul 2013, 15:40

20m

Oral Presentation Track A - Division for Condensed Matter Physics and Materials DCMPM1

Speaker

Ms Mamogo Masenya (University of Limpopo)

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

First-principle calculations of Pd_50-xPt_xS were carried out using density functional theory within the local density approximation. The structural, electronic and mechanical properties have been studied using the planewave pseudo-potential calculations, where the virtual crystal approximation was invoked. The lattice parameters were found to be in good agreement with the experimental values, within 2 % for a and c values. The results show that an increase in platinum content stabilises the Pd_12.5Pt_37.5S₅₀ structure. Furthermore, the effect of pressure was investigated at different concentrations, and the lattice parameters were found to decrease with an increase in pressure. The elastic constants show a positive shear modulus which indicates mechanical stability.

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

Prof P.E Ngoepe, phuti.ngoepe@ul.ac.za
University of Limpopo, Materials Modelling Centre

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

No

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

No