Phys. Rev. B 76, 235405 (2007) [7 pages]Atomic arrangement and impurity bonding at a κ-Al2O3(001)∕Al(771) interface: First-principles calculationsReceived 26 July 2007; revised 14 September 2007; published 5 December 2007 First-principles optimization of a κ-alumina–Al(771) superlattice shows that the incompliant oxide causes substantial disorder in the adjacent, soft metal layers. A 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. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.76.235405
DOI:
10.1103/PhysRevB.76.235405
PACS:
68.35.Ct, 71.15.Mb
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