Accessible Requires Authentication Published by De Gruyter June 11, 2013

Adhesion of the γ-Ni(Al)/α-Al2O3 interface: a first-principles assessment

John R. Smith, Yong Jiang and Anthony G. Evans

Abstract

We assess density functional theory studies of the effects of interfacial stoichiometry, Al activity, S segregation and Hf doping on the adhesion of the γ-Ni(Al)/α-Al2O3 interface. Computations of the Al activity in γ-Ni(Al) and of the interfacial phase diagram between 1300 and 1600 K suggest that the interface phase is Al-rich, but close to the boundary with the stoichiometric phase. We reveal that the Al-rich phase has significantly stronger adhesion than the stoichiometric phase and that S substantially decreases the adhesion of both. We demonstrate that doping with Hf yields a substantial improvement in adhesion, manifest in three ways: (i) It can pin S in bulk γ-Ni(Al), even up to 1600 K. (ii) It segregates and, once there, can strengthen the relatively weak stoichiometric interface (attaining a work of separation comparable to that for the strong Al-rich interface). (iii) It has the potential to displace S from interstitial interface sites.


* Correspondence address, Prof. John Smith Materials Department, University of California, Santa Barbara Materials Department, 1355 B Engineering II University of California, Santa Barbara California, 93106-5050, USA Tel.: +1 248 642 6219 Fax: +1 248 642 6219 E-mail:

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Received: 2007-6-26
Accepted: 2007-9-12
Published Online: 2013-06-11
Published in Print: 2007-12-01

© 2007, Carl Hanser Verlag, München