The effect of platinum on Al diffusion kinetics in β-NiAl: Implications for thermal barrier coating lifetime

被引：45

作者：

Marino, Kristen A. ^{[3
]}

Carter, Emily A. ^{[1
,2
]}

机构：

[1] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA

[2] Princeton Univ, Program Appl & Computat Math, Princeton, NJ 08544 USA

[3] Princeton Univ, Dept Chem Engn, Princeton, NJ 08544 USA

来源：

ACTA MATERIALIA | 2010年 / 58卷 / 07期

关键词：

Diffusion; Nickel aluminides; Platinum; Kinetics; Density functional theory; GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; OXIDATION BEHAVIOR; CYCLIC OXIDATION; SELF-DIFFUSION; POINT-DEFECTS; BASIS-SET; INTERDIFFUSION; PHASE;

D O I：

10.1016/j.actamat.2010.01.008

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles density functional theory calculations are used to study Al diffusion in beta-NiAl. The activation energy and diffusion constant pre-exponential factors are calculated for five previously postulated Al diffusion mechanisms: next-nearest-neighbor Al jumps, the triple defect mechanism and three variants of the six-jump cycle mechanism beginning with an Al vacancy. We predict that the triple defect mechanism has the lowest activation energy and is the mechanism by which Al diffusion occurs in NiAl. In order to elucidate why Pt has a beneficial effect on thermal barrier coating lifetime, the effect of Pt on each of these mechanisms is also examined. In all cases, Pt decreases the diffusion activation energy, which should enhance Al diffusion in the coatings. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：2726 / 2737

页数：12

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