First principles simulation of a ceramic/metal interface with misfit

Citation
R. Benedek et al., First principles simulation of a ceramic/metal interface with misfit, PHYS REV L, 84(15), 2000, pp. 3362-3365
Citations number
18
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
84
Issue
15
Year of publication
2000
Pages
3362 - 3365
Database
ISI
SICI code
0031-9007(20000410)84:15<3362:FPSOAC>2.0.ZU;2-T
Abstract
The relaxed atomic structure of a model ceramic/metal interface, (222)MgO/C u, is simulated, including lattice: constant mismatch, using first principl es local-density functional Cheery plane wave pseudopotential methods. The 399-atom computational unit. cell contains 36 O and 49 Cu atoms, per layer in accordance with the 7/6 ratio of MgO to Cu lattice constants. The atomic layers on both sides of the interface warp to optimize the local bonding. The interface: adhesive energy is calculated. The interface electronic stru cture is found to vary appreciably with the local environment.