High-pressure crystallisation of TiO2 nanoparticles
| 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.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.identifier.issn | 1546-1955 | - |
| dc.identifier.uri | http://dspace.lib.cranfield.ac.uk/handle/1826/7582 | |
| 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 | - |