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(ACS American Chemical Society, 2011-03-18) Sayle, T.X.T.; Catlow, C.R.A.; Maphanga, R.R.; Ngoepe, P.E.; Sayle, D.C.