Skip to main content

Computer simulation study of the defect chemistry of rutile TiO2

Sayle, D.C., Catlow, C.R.A., Perrin, M.A., Nortier, P. (1995) Computer simulation study of the defect chemistry of rutile TiO2. Journal of Physics and Chemistry of Solids, 56 (6). pp. 799-805. ISSN 00223697 (ISSN). (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL
http://www.scopus.com/inward/record.url?eid=2-s2.0...

Abstract

We examine the defect chemistry of rutile TiO2 using computer simulation techniques. The stable valencies of dopant transition metal ions in TiO2 are calculated to be Nb(V), V(III), Fe(III) and Cr(III). We find that Cr3+, Al3+, Ga3+, V3+ and Fe3+ dissolve preferentially at substitutional sites in TiO2 with charge compensation by oxygen vacancies rather than Ti4+ interstitials, although experimentally both are observed. Nb5+ is calculated to dissolve preferentially at substitutional sites with charge compensation being facilitated via Ti(III) ions or titanium vacancies. The solution enthalpy of Nb5+ is reduced by the introduction of Al3+ into the lattice. The solution enthalpy is further reduced when we consider bound Al3+ Nb5+ clusters. © 1995.

Item Type: Article
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J Phys Chem Solids [Field not mapped to EPrints] AD - Royal Institution of Great Britain, 21 Albemarle Street, London, W1X 4BS, United Kingdom [Field not mapped to EPrints] AD - Centre de Recherche de Rhône-Poulenc, 52 rue de la Haie Coq, 93308 Aubervilliers Cedex, France [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: A. ceramics, A. oxides, D. crystal structure, D. defects, D. electronic structure, Charge compensation, Interatomic potentials, Interstitials, Aluminum, Ceramic materials, Computer simulation, Crystal defects, Dissolution, Electronic structure, Enthalpy, Ions, Niobium, Titanium dioxide
Subjects: Q Science
Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Dean Sayle
Date Deposited: 21 Jan 2015 16:23 UTC
Last Modified: 29 May 2019 14:07 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46843 (The current URI for this page, for reference purposes)
  • Depositors only (login required):