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Structure of and ion segregation to an alumina grain boundary: Implications for growth and creep

Published online by Cambridge University Press:  31 January 2011

Ivan Milas ,
Berit Hinnemann  and
Emily A. Carter
Ivan Milas
Affiliation:
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263; and Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544-5263
Berit Hinnemann
Affiliation:
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263; and Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544-5263
Emily A. Carter*
Affiliation:
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263; and Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544-5263
*
b) Address all correspondence to this author. e-mail: [email protected]
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Abstract

Using periodic density-functional theory (DFT), we investigated the structure and cohesive properties of the α-alumina Σ11 tilt grain boundary, with and without segregated elements, as a model for the thermally grown oxide in jet engine thermal barrier coatings. We identified a new low-energy structure different from what was proposed previously based on electron microscopy and classical potential simulations. We explored the structure and energy landscape at the grain boundary for segregated Al, O, and early transition metals (TMs) Y and Hf. We predict that the TMs preferentially adsorb at the same sites as Al, while some adsites favored by O remain unblocked by TMs. All segregated atoms have a limited effect on grain boundary adhesion, suggesting that adhesion energies alone cannot be used for predictions of creep inhibition. These findings provide some new insights into how TM dopants affect alumina growth and creep kinetics.

Keywords

Grain boundariesOxideElectronic structure
Type
Articles
Information
Journal of Materials Research , Volume 23 , Issue 5 , May 2008 , pp. 1494 - 1508
Copyright
Copyright © Materials Research Society 2008

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