Toggle Main Menu Toggle Search

Open Access padlockePrints

A model of growth of titanium dioxide crystals with simultaneous transformation from anatase to rutile

Lookup NU author(s): Dr Ian Cooper, Dr Terry Egerton, Dr Fulian Qiu


Full text for this publication is not currently held within this repository. Alternative links are provided below where available.


This study simulates the combination of crystal growth by evaporation-condensation with the potential for a phase change once the crystals have reached a critical size. Crystal growth has been simulated as a two-dimensional Monte Carlo process in which the probability of accepting or rejecting an individual evaporation-condensation step is given by the Metropolis algorithm. Crystals, taken to be of the anatase form of TiO2, which have grown larger than a specified critical size may transform irreversibly to a second phase, taken to be rutile. The probability of conversion increases with increasing crystal size. For each critical size there exists a limited range over which the transformation kinetics follow the familiar relationship alpha = 1 - exp(-kt(n)) (where alpha is the fractional conversion at time, t). The dependence of the mean size of the two polymorphs and of the rutile size-spread (rms) on critical size have been investigated. The most significant aspect. of the plots of the normalized size-spread, rms/mean-size, is its gradual increase as the rutile fraction increases from 0.75 to 0.98. (C) 2008 Elsevier Ltd. All rights reserved.

Publication metadata

Author(s): Cooper IL, Egerton TA, Qiu FL

Publication type: Article

Publication status: Published

Journal: Journal of the European Ceramic Society

Year: 2009

Volume: 29

Issue: 4

Pages: 637-646

ISSN (print): 0955-2219

ISSN (electronic): 1873-619X

Publisher: Elsevier


DOI: 10.1016/j.jeurceramsoc.2008.07.059


Altmetrics provided by Altmetric