High-pressure crystallisation of TiO2 nanoparticles

Sayle, D.C.; Sayle, T.X.T.

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	-