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Adhesion In NiAl-Cr From First Principles

Published online by Cambridge University Press:  15 February 2011

James E. Raynolds,
John R. Smith,
David J. Srolovitz and
G.-L. Zhao
James E. Raynolds
Affiliation:
Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109–2136
John R. Smith
Affiliation:
Physical Department, General Motors Research Laboratories, Warren, Michigan, 48090
David J. Srolovitz
Affiliation:
Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan 48109–2136
G.-L. Zhao
Affiliation:
Dept. of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803.
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Abstract

We have calculated the work of adhesion (i.e. energy for rigid fracture) and peak interfacial stress for NiAl, Cr, and NiAl–Cr using self-consistent density functional calculations to obtain the complete energy vs. separation curve for each system. Our calculations indicate that the work of adhesion is largest for Cr and smallest for NiAI while those for interfaces of NiAI with Cr are intermediate. We have also estimated that segregation processes could alter the work of adhesion for the AlNi/Cr interface by up to 20% since Al tends to segregate to the free NiAl surface while Ni tends to segregate to the AlNi/Cr interface.

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