Issue No. 02 - March/April (2002 vol. 4)
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/5992.988645
<p>Thermal barrier coatings (TBCs) of jet engine turbines permit operation at what otherwise would be prohibitively high temperatures. The high temperature operation afforded by a yttria-stabilized-zirconia TBC results in greater power and fuel efficiency. With the assistance of high-performance computing (HPC), we employ density functional theory (DFT) calculations to investigate atomic-level interactions at ceramic/metal interfaces. Here, the authors review some of what is known experimentally about TBCs and present our findings, based on DFT calculations, characterizing ideal interfaces related to those present in typical TBCs. Interface studies provide insight into atomic-level culprits in the observed TBC failure, in the form of spallation, of these coatings. Improving the performance of the bond coat may provide the most fruitful avenue for limiting TBC spallation. Accordingly, we explore the effect of chemical modifications to the bond coat alloy on ceramic/metal interface adhesion and discuss implications for macroscopic systems based on our atomic-level DFT findings.</p>
high-performance computing, thermal barrier coatings, density functional theory, spallation
E. A. Carter and E. A. Jarvis, "The Role of Reactive Elements in the Bond Coat for Thermal Barrier Coatings," in Computing in Science & Engineering, vol. 4, no. , pp. 33-41, 2002.