Platinum is added to thermal barrier coatings (TBCs) as it is observed empirically to extend their lifetime, but the mechanism by which Pt acts is unknown. Since Pt has been proposed to alter diffusivities in NiAl, a key component of TBCs, we use first-principles quantum mechanics calculations to investigate atomic level diffusion mechanisms. Here, we examine the effect of Pt on five previously proposed mechanisms for Ni diffusion in NiAl: next-nearest-neighbor jumps, the triple defect mechanism, and three variants of the six jump cycle. We predict that Pt increases the rate of Ni diffusion by stabilizing point defects and defect clusters that are diffusion intermediates. Previously, we predicted the triple defect mechanism to be a dominant Ni diffusion mechanism; it simultaneously results in long-range Al diffusion in the opposite direction. Since Pt increases the rate of Ni diffusion, it also increases Al diffusion in NiAl, which may be key to extending the coating lifetime.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
- Density functional calculations