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Oxidation of Cr2AlC (0001): Insights from Ab Initio Calculations

JOM volume 65, pages 1487–1491 (2013)Cite this article

Abstract

We performed an investigation of the initial stage of oxidation onto a relevant Cr2AlC (0001) surface by ab initio calculations. For the most energetically stable Al-terminated Cr2AlC (0001) surface, a detailed model describing the oxygen-surface interaction is developed by exploring the adsorption energetics. Based on the evaluation of the energetics and the structural properties of the atomistic models generated, the results point to an initial stage of the Cr2AlC (0001) surface oxidation with some similarities with those observed in the Al (111) layer. Our findings on the bonding mechanism of single O adsorption atoms of the surface may lead to further alloying strategies to enhance oxidation resistance in a wide range of refractory-metal-based MAX phases.

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References

  1. M.W. Barsoum and M. Radovic, Annu. Rev. Mater. Res. 41, 195–227 (2011).

    Article  Google Scholar 

  2. Z. Sun, Int. Mater. Rev. 56, 143–166 (2011).

    Article  Google Scholar 

  3. J. Wang and Y. Zhou, Annu. Rev. Mater. Res. 39, 415–443 (2009).

    Article  Google Scholar 

  4. P. Eklund, M. Beckers, U. Jansson, H. Högberg, and L. Hultman, Thin Solid Films 518, 1851–1878 (2010).

    Article  Google Scholar 

  5. C. Li, Z. Wang, and C. Wang, Intermetallics 33, 105–112 (2013).

    Article  Google Scholar 

  6. J. Frodelius, J. Lu, J. Jensen, D. Paul, L. Hultman, and P. Eklund, J. Eur. Ceram. Soc. 33, 375–382 (2013).

    Article  Google Scholar 

  7. M. Dahlqvist, B. Alling, I.A. Abrikosov, and J. Rosén, Phys. Rev. B 81, 024111 (2010).

    Article  Google Scholar 

  8. J. Wang, Y. Zhou, T. Liao, J. Zhang, and Z. Lin, Scripta Mater. 58, 227–230 (2008).

    Article  Google Scholar 

  9. J. Wang, J. Wang, Y. Zhou, and C. Hu, Acta Mater. 56, 1511–1518 (2008).

    Article  Google Scholar 

  10. Y. Mo, P. Rulis, and W.Y. Ching, Phys. Rev. B 86, 165122 (2012).

    Article  Google Scholar 

  11. S. Cui, D. Wei, H. Hu, W. Feng, and Z. Gong, J. Solid State Chem. 191, 147–152 (2012).

    Article  Google Scholar 

  12. M.G. Brik, N.M. Avram, and C.N. Avram, Comp. Mater. Sci. 63, 227–231 (2012).

    Article  Google Scholar 

  13. M.A. Ghebouli, B. Ghebouli, M. Fatmi, and A. Bouhemadou, Intermetallics 19, 1936–1942 (2011).

    Article  Google Scholar 

  14. S. Cui, W. Feng, H. Hu, Z. Lv, G. Zhang, and Z. Gong, Solid State Commun. 151, 491–494 (2011).

    Article  Google Scholar 

  15. Y. Bai, X. He, M. Li, Y. Sun, C. Zhu, and Y. Li, Solid State Sci. 12, 144–147 (2010).

    Article  Google Scholar 

  16. M.B. Kanoun, S. Goumri-Said, and A.H. Reshak, Comput. Mater. Sci. 47, 491–500 (2009).

    Article  Google Scholar 

  17. A. Bouhemadou, Solid State Sci. 11, 1875–1881 (2009).

    Article  Google Scholar 

  18. Z. Sun, S. Li, R. Ahuja, and J.M. Schneider, Solid State Comm. 129, 589–592 (2004).

    Article  Google Scholar 

  19. W.-Y. Ching, Y. Mo, S. Aryal, and P. Rulis, J. Am. Ceram. Soc. 96, 2292–2297 (2013).

    Article  Google Scholar 

  20. S. Li, X. Chen, Y. Zhou, and G. Song, Ceram. Int. 39, 2715–2721 (2013).

    Article  Google Scholar 

  21. Z.J. Lin, M.S. Li, J.Y. Wang, and Y.C. Zhou, Acta Mater. 55, 6182–6191 (2007).

    Article  Google Scholar 

  22. D.B. Lee, T.D. Nguyen, J.H. Han, and S.W. Park, Corros. Sci. 49, 3926–3934 (2007).

    Article  Google Scholar 

  23. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15–50 (1996).

    Article  Google Scholar 

  24. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169–11186 (1996).

    Article  Google Scholar 

  25. G. Kresse and J. Hafner, Phys. Rev. B 47, 558–561 (1993).

    Article  Google Scholar 

  26. W. Jiemin, W. Jingyang, and Z. Yanchun, J. Phys. Condens. Mat. 20, 225006 (2008).

    Article  Google Scholar 

  27. Z. Sun and R. Ahuja, Appl. Phys. Lett. 88, 161913 (2006).

    Article  Google Scholar 

  28. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865–3868 (1996).

    Article  Google Scholar 

  29. J. Hafner, J. Comput. Chem. 29, 2044–2078 (2008).

    Article  Google Scholar 

  30. C.R. Ashman and G. Pennington, Phys. Rev. B 80, 085318 (2009).

    Article  Google Scholar 

  31. C. Lanthony, J.M. Ducéré, M.D. Rouhani, A. Hemeryck, A. Estève, and C. Rossi, J. Chem. Phys. 137, 094707 (2012).

    Article  Google Scholar 

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Acknowledgements

This work is supported by U.S. DOE-NETL, the award FE0005865. This research used the resources of the National Energy Research Scientific Computing Center supported by DOE under Contract No. DE-AC03-76SF00098.

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Authors and Affiliations

  1. Department of Physics and Astronomy, University of Missouri-Kansas City, Kansas City, MO, 64110, USA

    Neng Li & Ridwan Sakidja

  2. Center for Photovoltaics and Solar Energy, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen, 518055, P. R. China

    Neng Li & Wai-Yim Ching

Authors
  1. Neng Li
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  2. Ridwan Sakidja
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  3. Wai-Yim Ching
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Correspondence to Neng Li.

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Li, N., Sakidja, R. & Ching, WY. Oxidation of Cr2AlC (0001): Insights from Ab Initio Calculations. JOM 65, 1487–1491 (2013). https://doi.org/10.1007/s11837-013-0741-x

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  • DOI: https://doi.org/10.1007/s11837-013-0741-x

Keywords

  • Adsorption Energy
  • Adsorption System
  • Single Oxygen Atom
  • Perform Density Functional Theory
  • Adsorption Energetic