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Please use this identifier to cite or link to this item: http://dspace.lib.cranfield.ac.uk/handle/1826/7582

Document Type: Article
Title: High-pressure crystallisation of TiO2 nanoparticles
Authors: Sayle, D. C.
Sayle, T. X. T.
Issue Date: 2007
Abstract: The full atomistic structure of a TiO2 nanocrystal, about 7 nm in diameter and comprising 16,000 atoms, has been generated using simulated melting and crystallisation, performed under high-pressure. Specifically, the nanoparticle was heated to 6000 K after which the molten nanoparticle was crystallised at 2000 K under 20 GPa pressure. The resulting nanocrystal comprises rutile- and alpha-PbO2-structured domains (alpha-PbO2 has been identified experimentally as a high-pressure phase of TiO2) expresses (111), (010), (001), and (110) surfaces facilitating a polyhedral morphology and includes grain-boundaries and grain- junction. Molecular graphics images of the various microstructural features are presented together with snapshots of the crystallisation.
URI: http://dspace.lib.cranfield.ac.uk/handle/1826/7582
Appears in Collections:Staff publications - Cranfield Defence and Security, Shrivenham

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