Browsing by Author "Ngoepe, P.E."
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Item Open Access Generating structural distributions of atomistic models of Li2O nanoparticles using simulated crystallisation(Royal Society of Chemistry, 2010-12-31T00:00:00Z) Sayle, T.X.T.; Ngoepe, P.E.; Sayle, D.C.Simulated crystallisation has been used to predict that Li2O nanoparticles comprise octahedral morphologies bounded by {111} and truncated by {100} with inverse fluorite crystal structure. We observe that by changing the temperature of the (simulated) crystallisation, changes in the microstructure can be realised, such a strategy facilitates the generation of full atomistic models with microstructural distributions similar to the structural diversity observed synthetically.Item Open Access Simulating Mn02 Nanoparticles using Simulated Amorphisation and Recrystallisation(American Chemical Society , 2011-03-18) Sayle, T.X.T.; Catlow, C.R.A.; Maphanga, R.R.; Ngoepe, P.E.; Sayle, D.C.