Sayle, D.C.Sayle, T.X.T.2012-09-182012-09-182007-03-311546-1955http://dspace.lib.cranfield.ac.uk/handle/1826/7582The 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-UKmolecular dynamics nucleation growth microstructure polymorph interface titanium-dioxide atomistic simulation tio2(110) surface oxygen vacancies aqueous-solution crystal-growth ceria surfaces particle-size polymorphs rutileArticle