10-14 July 2016
Africa/Johannesburg timezone
Paper Submission is Open!! Registration for CCP2016 Conference will be open at the registration desk @ St. George's Hotel reception area on Sunday 10 July / Welcome Dinner at 18:30 SAST.

Computational modelling of sulfides minerals

12 Jul 2016, 14:20
Oral Presentation Parallel Track B


Dr Thabo Letsoalo (University of Limpopo)

Abstract content <br> &nbsp; (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>

Sulfides minerals are an important group of minerals. They are many found in nature and of industrial significant because they serve as a source of various metal pyrites. We used Dmol, Vienna Ab-initio Simulation Package (VASP) and Density Functional Tight-Binding (DFTB+) modules to study electronic and structural properties of pyrite, marcasite, as well as phases and surface of cobalt binary sulfides structures. We parameterized cobalt sulfide (CoS) using DFTB+ and calculated different structures of cobalt sulfides and showed good structural properties with other calculations. We used DFTB+ method to calculate both ab-initio and molecular dynamic simulations for large structures of FeS2 at high temperatures of 1500 K. The structural properties such as lattice parameters, bulk modulus and elastic constants in FeS2 were in good agreement with previous other calculations and experimental results. The DFTB+ molecular dynamics calculation of FeS2 showed the Radial Distribution Function (RDF), Density of States (DOS) and decreased the band gap at high temperature. Using DFTB+ we alloyed iron sulfide with oxygen and showed the band gap increased.

Primary author

Dr Thabo Letsoalo (University of Limpopo)


Prof. Phuti Ngoepe (University of Limpopo)

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