High-pressure crystallisation of TiO2 nanoparticles

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dc.contributor.author Sayle, D.C. -
dc.contributor.author Sayle, T.X.T. -
dc.date.accessioned 2012-09-18T23:02:04Z
dc.date.available 2012-09-18T23:02:04Z
dc.date.issued 2007-03-31T00:00:00Z -
dc.identifier.issn 1546-1955 -
dc.identifier.uri http://dspace.lib.cranfield.ac.uk/handle/1826/7582
dc.description.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. en_UK
dc.language.iso en_UK -
dc.publisher American Scientific Publishers en_UK
dc.subject molecular dynamics nucleation growth microstructure polymorph interface titanium-dioxide atomistic simulation tio2(110) surface oxygen vacancies aqueous-solution crystal-growth ceria surfaces particle-size polymorphs rutile en_UK
dc.title High-pressure crystallisation of TiO2 nanoparticles en_UK
dc.type Article -

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