8-12 July 2013
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=13&confId=32"><font color=#ff0000>SAIP2013 PROCEEDINGS AVAILABLE</font></a>

Computational studies of the bulk cobalt pentlandite (Co<sub>9</sub>S<sub>8</sub>): Validation of the potential model.

9 Jul 2013, 17:40
Poster Presentation Track A - Division for Condensed Matter Physics and Materials Poster1


Dr Mofuti Mehlape (University Of Limpopo (Turfloop Campus))

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

We investigate various forms of the cobalt pentlandite, Co9S8, at different temperatures, using classical atomistic simulation methods with the support of electronic structure calculations. The first interatomic potentials of Co9S8 based on the Born model, were derived with input data such as structure and elastic properties from experiments and electronic structure calculations respectively. The interatomic potentials were validated by running energy minimization and molecular dynamics calculations. The structure, elastic properties and phonon spectra corresponded well with those determined by electronic structure methods. The calculations further reproduced the complex high temperature transformation to high form pentlandite and the melting of Co9S8; as deduced from the crystal structure and radial distribution functions. The interatomic potentials can be used for studies of surfaces and nanostructures.

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

Prof P.E.Ngoepe
phuti.ngoepe@ul.ac.za, University of Limpopo (Turfloop Campus)

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Primary author

Dr Mofuti Mehlape (University Of Limpopo (Turfloop Campus))


Prof. Phuti Ngoepe (University of Limpopo (Turfloop Campus)) Prof. Steve Parker (Univeersity of Bath (UK))

Presentation Materials

Peer reviewing