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dc.contributor.authorWright, Kathleen
dc.identifier.citationWright, Kathleen. 2009. The incorporation of Cadium, Manganese and Ferrous Iron in Sphalerite: Insights from Computer Simulations. The Canadian Mineralogist 47: pp. 615-623.

Techniques of atomistic simulation have been used to study the incorporation of the M2+ impurities iron, manganese and cadmium into sphalerite. The calculations show that bulk impurity ions are most easily incorporated by direct substitution at the Zn site, and that the substitution energies exhibit a linear relationship with ionic radii. Furthermore, there appears to be no driving force for the creation of clusters, or any barrier to their formation. However, the formation of iron pairs leads to deviations from Vegard's Law. Simulations of pure ZnS surfaces have identified a new reconstruction for the zinc-terminated (111), which has the lowest energy of all {111}-type surfaces. Furthermore, impurities can exchange with zinc more easily on (111) than on any of the other surfaces studied. The results of the simulations show that crystal morphology and surface structure will exert an influence on uptake of impurities, with the effect being most noticeable for cadmium and least important for iro

dc.publisherThe Mineralogical Association of Canada
dc.subjectcomputer simulation
dc.titleThe incorporation of Cadium, Manganese and Ferrous Iron in Sphalerite: Insights from Computer Simulations
dc.typeJournal Article
dcterms.source.titleThe Canadian Mineralogist
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusFulltext not available
curtin.facultyNanochemistry Research Institute (NRI)
curtin.facultyFaculty of Science and Engineering

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