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Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces

Sayle, D.C., Catlow, C.R.A., Harding, J.H., Healy, M.J.F., Maicaneanu, S.A., Parker, S.C., Slater, B., Watson, G.W. (2000) Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces. Journal of Materials Chemistry, 10 (6). pp. 1315-1324. ISSN 09599428 (ISSN). (doi:10.1039/b001094o) (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:46825)

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:
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Abstract

There have been many studies applying atomistic simulation techniques to investigate the structure and energetics of surfaces and interfaces. Almost all start by defining the basic structure of the interface, which is then simulated by static or dynamical methods. A different approach is adopted here, where we allow interfacial structures to evolve during the course of the simulation. In particular, three atomistic simulation methodologies for constructing models for thin film interfaces have been developed, including 'atom deposition', where the thin film is 'grown' by sequentially depositing atoms onto a support material to obtain information on nucleation and growth mechanisms; 'layer-by-layer' growth, where monatomic layers of a material are successively deposited on top of a substrate surface; and finally, 'cube-on- cube' whereby the whole of the thin film is placed directly on top of the substrate, before dynamical simulation and energy minimisation. The methodologies developed in this study provide a basis for simulating the nucleation, growth and structure of interface systems ranging from small supported clusters to monolayer and multilayer thin film interfaces. In addition, the layer-by-layer methodology is ideally suited to explore the critical thickness of thin films. We illustrate these techniques with studies on systems with large negative misfits. The calculations suggest that the thin films (initially constrained under tension due to the misfit) relax back to their natural lattice parameter resulting in the formation of surface cracks and island formation. The cube-on-cube methodology was then applied to the SrO/MgO system, which has a large (+ 20%) positive misfit. For this system, the SrO thin film underwent an amorphous transition which, under prolonged dynamical simulation, recrystallised revealing misfit-induced structural modifications, including screw-edge dislocations and low angle lattice rotations.

Item Type: Article
DOI/Identification number: 10.1039/b001094o
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - J. Mater. Chem. [Field not mapped to EPrints] AD - Dept. of Environ. and Ordnance Syst., Cranfield University, Royal Military College of Science, Shrivenham, Swindon SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - Roy. Inst. of Great Britain, 21 Albemarle Street, London W1X 4BS, United Kingdom [Field not mapped to EPrints] AD - Materials Research Centre, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom [Field not mapped to EPrints] AD - Dept. of Mat. and Medical Sciences, Cranfield University, Royal Military College of Science, Shrivenham, Swindon SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - School of Chemistry, University of Bath, Claverton Down, Bath, Avon BA2 7AY, 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: magnesium oxide, oxygen, strontium, yttrium, zirconium, article, energy metabolism, film, mathematical computing, molecular dynamics, molecular model, simulation, structure analysis, surface property
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 09 Mar 2015 16:38 UTC
Last Modified: 16 Nov 2021 10:19 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46825 (The current URI for this page, for reference purposes)

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