Hostname: page-component-78c5997874-v9fdk Total loading time: 0 Render date: 2024-11-05T15:26:01.667Z Has data issue: false hasContentIssue false
  • English
  • Français

Kinetic Monte Carlo Simulations of Oxygen Diffusion in Environmental Barrier Coating Materials

Published online by Cambridge University Press:  31 January 2018

Brian S. Good
Brian S. Good*
Affiliation:
NASA Glenn Research Center, Cleveland, OH44135
*
*(Email: [email protected])
Get access

Abstract

Ceramic Matrix Composite (CMC) materials are of interest for use in next-generation turbine engine components, offering a number of significant advantages, including reduced weight and high operating temperatures. However, in the hot environment in which such components operate, the presence of water vapor can lead to corrosion and recession, limiting the useful life of the components. Such degradation can be reduced through the use of Environmental Barrier Coatings (EBCs) that limit the amount of oxygen and water vapor reaching the component. Candidate EBC materials include Yttrium and Ytterbium silicates. In this work we present results of kinetic Monte Carlo (kMC) simulations of oxygen diffusion, via the vacancy mechanism, in Yttrium and Ytterbium disilicates, along with a brief discussion of interstitial diffusion.

An EBC system typically includes a bond coat located between the EBC and the component surface. Bond coat materials are generally chosen for properties other than low oxygen diffusivity, but low oxygen diffusivity is nevertheless a desirable characteristic, as the bond coat could provide some additional component protection, particularly in the case where cracks in the coating system provide a direct path from the environment to the bond coat interface. We have therefore performed similar kMC simulations of oxygen diffusion in this material.

Keywords

ceramicsimulationdiffusion
Type
Articles
Information
MRS Advances , Volume 3 , Issue 10: Theory, Characterization and Modeling , 2018 , pp. 511 - 518
Check for updates
Copyright
Copyright © Materials Research Society 2018 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Lee, K. N., Fox, D. S. and Bansal, N. P., J. Europ. Ceram. Soc. 25 (2005).Google Scholar
Voter, A. F., in Radiation Effects in Solids, Proceedings of the NATO Advanced Study Institute on Radiation Effects in Solids, edited by Sickafus, K. E., Kotomin, E. A. and Uberuaga, B. P. (Springer, Dordrecht, The Netherlands, 2007), pp. 1–23.Google Scholar
Kohn, W. and Sham, L. J., Physical Review 140 (4A) A1133 (1965).Google Scholar
Arrhenius, S. A., Physik, Z.. Chem. 49, 6–116 (1889).Google Scholar
Shewmon, P. G., Diffusion in Solids (McGraw-Hill, New York, 1963), pp 43–65.Google Scholar
Krishnamurthy, R., Yoon, Y.-G., Srolovitz, D. J. and Car, R., J. Am. Ceram. Soc. 87, 1821 (2004).Google Scholar
Blochl, P. E, Phys. Review B 50(24) 17953 (1994).Google Scholar
Kresse, G. and Joubert, D., Phys. Rev. B 59(3), 1758 (1999).Google Scholar
Kresse, G. and Hafner, J., Phys. Rev. B 47, 558, (1993); Phys. Rev. B 49, 14251(1994).Google Scholar
Kresse, G. and Furthmüller, J., Comput. Mat. Sci., 6(15); Phys. Rev. B 54, 11169 (1996).Google Scholar
Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., and Fiolhais, C., Phys. Rev. B 48, 4978 (1993).Google Scholar
Henkelman, G. and Jónsson, H., J. Chem. Phys. 111, 7010 (1999).Google Scholar
Heyden, A., Bell, A. T. and Keil, F. J., J. Chem. Phys. 123, 224101 (2005).Google Scholar
Transition State Tools for VASP. Available at http://theory.cm.utexas.edu/vtsttools (accessed 17 November 2017).Google Scholar
Smialek, J. L. and Jacobson, N. S., Oxidation of High-Temperature Aerospace Materials. High Temperature Materials and Mechanisms, (CRC Press, Boca Raton, FL, 2014), pp. 95–162.Google Scholar