Journal
ACTA MATERIALIA
Volume 52, Issue 3, Pages 675-682Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2003.10.004
Keywords
nickel aluminides; interface structure; ab-initio electron theory
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The electronic structure and fracture energy characteristics of the NiAl/Mo interface have been investigated by the full-potential linear muffin-tin orbital method. We optimized the crystal geometry of the coherent interface and calculated the ideal work of adhesion and interfacial shear energies. For the first time, based on ab-initio calculations, the structure and energy of misfit dislocations were determined within the Peierls-Nabarro model with a generalized restoring force law. The bonding at the coherent interface is found to be close to that of bulk NiAl, but the appearance of the misfit dislocations leads to a drastic weakening of the NiAl/Mo interface. (C) 2003 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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