A model for the behavior of an isolated TiO₂ nanoparticle under extreme conditions

Abstract

Molecular dynamics simulations have been used to model the behavior of a 4 nm size particle of anatase TiO₂ when placed under pressure. The model suggests that disorder is initiated in a surface crust of the particles with some crystallinity being retained in the core. The surface disorder increases with increasing pressure. Volume changes deduced under pressure are used in a conventional equation of state model from which a bulk modulus is deduced and found to have a value enhanced over the crystalline value.

Keywords:

• Nanoparticle
• Anatase
• High pressure
• Modeling

Acknowledgements

This work has been supported by the NRF (South Africa).

Additional information

Notes on contributors

J. E. Lowther

Email: [email protected]