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A DFT study on the effect of supporting titania on silica graphene epoxy graphene and carbon nanotubes - Interfacial properties and optical response

Author: Kiarii, EM ; Govender, Krishna ; Ndung'u, PG ; Govender, PP Date: Aug 2017 A first principles study of the Titania is done as used in photo-catalysis to generate charge carries. Models of titania, silica, graphene, epoxy graphene monoxide, single wall Carbon nanotubes and their respective layer were studied in order ... Read more
The effects of quaternary alloying additions on the TiAl alloy: Preferential site occupancy, interfacial energetics to physical parameters

Author: Mathabathe, Maria N ; Modiba, Rosinah ; Bolokang, Amogelang S Date: Aug 2021 The effect of Nb, Sn, Mn, and Si at a concentration of (0.3-2 at. %) on -TiAl based alloys’ preferential occupancy, interfacial energetics and mechanical properties were investigated by density functional theory (DFT) encompassed by the ... Read more

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Browsing by Subject "DFT calculations"

Browsing by Subject "DFT calculations"

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