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.