8-12 July 2013
Computational modelling studies of structural, electronic and mechanical properties of palladium sulphide
Presented by Ms. Mamogo MASENYA on 9 Jul 2013 from 15:40 to 16:00
Type: Oral Presentation
Track: Track A - Division for Condensed Matter Physics and Materials
First-principle calculations of Pd<sub>50-x</sub>Pt<sub>x</sub>S 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<sub>12.5</sub>Pt<sub>37.5</sub>S<sub>50</sub> 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.
Prof P.E Ngoepe, firstname.lastname@example.org University of Limpopo, Materials Modelling Centre