Calculated atomic arrangement and impurity bonding at a $\kappa $-Alumina -- Al(771) interface.
ORAL
Abstract
First principles optimization of a $\kappa $-Alumina -- Al(771) superlattice shows that the incompliant oxide causes substantial disorder in the adjacent, soft metal layers. An H ``probe atom'' is found to bind best in the disrupted metal region, suggesting that this is the locus of initial failure of a protective oxide layer.
*Work supported by the DOE Office of Basic Energy Sciences, Division of Materials Science and Engineering. Sandia is operated by the Lockheed Martin Co. for the U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000.
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