Computer simulation of thin film heteroepitaxial ceramic interfaces using a near-coincidence-site lattice theory
- 1 September 1993
- journal article
- research article
- Published by Taylor & Francis in Philosophical Magazine A
- Vol. 68 (3) , 565-573
- https://doi.org/10.1080/01418619308213981
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 BaO on MgO and CeO2 on Al2O3. The stability of these interfaces was found to be strongly dependent not only on the mismatch and the misorientational angles of the two incommensurate lattice structures but also on the initial orientations of the ions and their relaxations at the interfaces.Keywords
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