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Molecular Simulation Volume 12, 1994 - Issue 2
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Original Articles

A Study of Thin Film YBa2Cu3O6.5/MgO Interfaces Using a Near Coincidence Site Lattice Theory with Atomistic Simulation

D. C. Sayle School of Chemistry, University of Bath, Avon, United Kingdom, BA1 7AY
,
S. C. Parker School of Chemistry, University of Bath, Avon, United Kingdom, BA1 7AY
&
J. H. Harding AEA Technology, B424.4, Harwell Laboratory, Didcot, Oxfordshire, United Kingdom, OX11 DRA
Pages 127-139 | Received 01 Jun 1993, Accepted 01 Jun 1993, Published online: 23 Sep 2006
 
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Abstract

A near coincidence site lattice theory is employed in conjunction with atomistic simulation to elucidate the interfacial stability and detailed interfacial structural configurations for YBa2Cu3O6.5 thin films on an MgO substrate observed experimentally. The interfacial stability is found to be dependent on the misfit.

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