Speaker
Description
The milling of the violarite (NiFe2S4) mineral exposes different surface and as such there are few or one surface that dominates during the crushing. The thermodynamic stable surface is less reactive and is of importance for mineral extraction. Computational method can determine the most stable surface and the preferred cleavage either through reconstruction or perfect surface cleavage. The current study investigated the surfaces of FeNi2S4 and their reconstruction behaviour using density functional theory (DFT). The (100), (110), (1-10), (111) and (13-1) surface were cleaved from the relaxed bulk structure and those that possessed dipole were reconstructed. The computed surface energies for the un-reconstructed and reconstructed surface showed that the reconstruction resulted in lower surface energies and therefore stable surfaces. This study has demonstrated that the (110) surface (0.842 kJ/m2) was the most stable surface for NiFe2S4 pentlandite as also predicted by the surface morphology.
KEYWORDS
Computational modelling, Violarite, Surface reconstruction, Surface energies
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |