COMPUTER-SIMULATION OF THIN-FILM HETEROEPITAXIAL CERAMIC INTERFACES USING A NEAR-COINCIDENCE-SITE LATTICE THEORY

Authors
SAYLE TXT CATLOW CRA SAYLE DC PARKER SC HARDING JH
Citation
Txt. Sayle et al., COMPUTER-SIMULATION OF THIN-FILM HETEROEPITAXIAL CERAMIC INTERFACES USING A NEAR-COINCIDENCE-SITE LATTICE THEORY, Philosophical magazine. A. Physics of condensed matter. Defects and mechanical properties, 68(3), 1993, pp. 565-573
Citations number
13
Categorie Soggetti
Physics, Applied
Journal title
Philosophical magazine. A. Physics of condensed matter. Defects and mechanical properties → ACNP
ISSN journal
01418610
Volume
68
Issue
3
Year of publication
1993
Pages
565 - 573
Database
ISI
SICI code
0141-8610(1993)68:3<565:COTHCI>2.0.ZU;2-M
Abstract
A near-coincidence-site lattice theory is employed in conjunction with atomistic simulation to elucidate the interfacial stability and detai led interfacial structural configurations for BaO on MgO and CeO2 on A l2O3. The stability of these interfaces was found to be strongly depen dent not only on the mismatch and the misorientational angles of the t wo incommensurate lattice structures but also on the initial orientati ons of the ions and their relaxations at the interfaces.