First-principles density functional theory calculations are used to study Al diffusion in β-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.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Ceramics and Composites
- Polymers and Plastics
- Metals and Alloys
- Density functional theory
- Nickel aluminides