First principles simulation of a ceramic /Metal interface with misfit
The relaxed atomic structure of a model ceramic/metal interface, 222MgO/Cu, is simulated, including lattice constant mismatch, using first principles local-density functional theory 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 structure is found to vary appreciably with the local environment.
Benedek
R
Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
Alavi
A
Seidman
DN
Yang
LH
Muller
DA
Woodward
C