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
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.