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 |
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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: | 05 Nov 2024 10:30 UTC |
Resource URI: | https://kar.kent.ac.uk/id/eprint/46821 (The current URI for this page, for reference purposes) |
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