Sayle, D.C., Catlow, C.R.A., Dulamita, N., Healy, M.J.F., Maicaneanu, S.A., Slater, B., Watson, G.W. (2002) Modelling oxide thin films. Molecular Simulation, 28 (6-7). pp. 683-725. ISSN 08927022 (ISSN). (doi:10.1080/08927020290030224) (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) (KAR id:46817)
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. | |
Official URL: http://www.scopus.com/inward/record.url?eid=2-s2.0... |
Abstract
Three simulation methodologies have been employed to investigate the growth, nucleation, and structure of oxides supported on oxide substrates, these are atom-by-atom deposition, layer-by-layer deposition and finally amorphisation of a structure followed by recrystallisation. The materials which have been investigated include the rocksalt-structured oxides; MgO, CaO, SrO, and BaO, the perovskite structured SrTiO3 and also fluorite structured CeO2 and ZrO2. The work has shown that the substrate influences critically the structure of the supported thin film by determining the nature and interactions of defects, dislocations and grain-boundaries, as well as influencing the interfacial ion densities and various epitaxial relationships. In addition, graphical techniques have been employed to show the three-dimensional atomistic structure of each structural and epitaxial feature. Moreover, by considering large simulation cell sizes (approaching the mesoscale, 18 nm square), it has been possible to accommodate the synergistic interactions between neighbouring structural features, which can lead to changes in their basic structure. We also show that the particular surface termination of the substrate can influence the structure (and tentatively, the critical thickness) of the supported film through the example of SrO and TiO2 terminated faces of a SrTiO3(001) substrate. © 2002 Taylor & Francis Ltd.
Item Type: | Article |
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DOI/Identification number: | 10.1080/08927020290030224 |
Additional information: | Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - Mol Simul [Field not mapped to EPrints] AD - Department of Environmental and Ordnance Systems, Cranfield University, Royal Military College of Science, Shrivenham, Swindon SN6 8LA, United Kingdom [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 - Technology Department, Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, 3400 Cluj-Napoca, Romania [Field not mapped to EPrints] AD - Department of Materials and Medical Sciences, Cranfield University, Royal Military College of Science, Shrivenham, Swindon SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - Department of Chemistry, Trinity College, Dublin 2, Ireland [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints] |
Uncontrolled keywords: | Amorphisation, Oxide, Substrate, Thin films, Amorphization, Computer simulation, Crystallization, Deposition, Grain boundaries, Oxides, Substrates, Surface chemistry, Titanium oxides, Atom-by-atom deposition, Interfacial ion densities, Layer-by-layer deposition, Synergistic interactions, Thin films |
Subjects: | Q Science |
Divisions: | Divisions > Division of Natural Sciences > Physics and Astronomy |
Depositing User: | Dean Sayle |
Date Deposited: | 09 Mar 2015 16:42 UTC |
Last Modified: | 16 Nov 2021 10:19 UTC |
Resource URI: | https://kar.kent.ac.uk/id/eprint/46817 (The current URI for this page, for reference purposes) |
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