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Structural exploration of thin-film oxide interfaces via `simulated amorphization and recrystallization'

Sayle, D.C., Watson, G.W. (2001) Structural exploration of thin-film oxide interfaces via `simulated amorphization and recrystallization'. Surface Science, 473 (1-2). pp. 97-107. ISSN 0039-6028. (doi:10.1016/S0039-6028(00)00957-2) (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:46821)

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://dx.doi.org/10.1016/S0039-6028(00)00957-2

Abstract

Realistic atomistic simulation models of interfaces must include a sufficiently large simulation cell to accommodate the incommensurate relationship between the lattice parameters of the two materials, and include misfit-induced defects such as dislocations. In addition, the final structure must not be influenced artificially by the starting structure. Here we present a methodology, which satisfies such demands by performing large-scale atomistic simulations of thin-film oxide interfaces, which approach the meso-scale and involve amorphization and recrystallization of the thin film. The methodology is applied to the SrO/MgO(0 0 1) system, which was used as a model system representative of supported materials associated with a high lattice misfit. The final MgO(0 0 1) supported SrO thin-film structures comprise many dislocations (including mixed screw edge and pure edge), defects, reduced interfacial ion densities, commensurate domains and low angle rotated domains.

Item Type: Article
DOI/Identification number: 10.1016/S0039-6028(00)00957-2
Uncontrolled keywords: Amorphization, Computer simulation, Crystal lattices, Crystallization, Interfaces (materials), Magnesia, Mathematical models, Relaxation processes, Strontium compounds, Atomistic dynamics, Amorphous films
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 20 Mar 2015 16:01 UTC
Last Modified: 16 Nov 2021 10:19 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46821 (The current URI for this page, for reference purposes)
Sayle, D.C.: https://orcid.org/0000-0001-7227-9010
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