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First principles study of the adhesion asymmetry of a metal/oxide interface

  • Intergranular and Interphase Boundaries in Materials
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Abstract

The observed asymmetry in the interfacial adhesion between ZnO and Ag is studied using a first principles density functional approach. The interface formed when ZnO is deposited on Ag (111) is experimentally measured to be stronger than that formed when Ag is deposited on ZnO (0001) and this indicates a possible difference in bonding geometries. It is found that because the ZnO (0001) surface does not exhibit atoms which are onefold coordinated with the sub-surface layer this restricts the way Ag can bond to the surface whereas no such restriction exists, when ZnO is deposited on the Ag (111) surface. The study focuses on a particular Ag (111)/ZnO (0001) interface which has rotated epitaxy and by calculating the ideal work of separation it is found that an O-terminated interface which is onefold coordinated with an adjacent Zn layer is significantly stronger than the corresponding interface which is threefold coordinated with an adjacent Zn layer. This is consistent with the observations, since the onefold coordinated interface cannot form when Ag is deposited on to ZnO (0001). Additional calculations indicate that the stronger onefold coordinated interface can also separate leaving oxygen on the Ag surface provided that surface relaxation effects are suppressed.

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References

  1. Glaser HJ (2000) Large area glass coating. Von Ardenne Anlagentechnik, Gmbh, Dresden

    Google Scholar 

  2. Hummel RE, Guenther KH (eds) (1995) Handbook of optical properties: thin films for optical coatings, vol 1. CRC, Boca Raton

  3. Ridealgh JA (2006) Mat Res Soc Proc 890:39

    CAS  Google Scholar 

  4. Barthel E, Kerjan O, Nael P, Nadaud N (2005) Thin Solid Films 473:272

    Article  CAS  Google Scholar 

  5. Lin Z, Bristowe PD (2007) Phys Rev B 75:205423

    Article  Google Scholar 

  6. Arbab M (2001) Thin Solid Films 381:15

    Article  CAS  Google Scholar 

  7. Wander A, Schedin F, Steadman P, Norris A, McGrath R, Turner TS, Thornton G, Harrison NM (2001) Phys Rev Lett 86:3811

    Article  CAS  Google Scholar 

  8. Meyer B, Marx D (2003) Phys Rev B 67:035403

    Article  Google Scholar 

  9. Meyer B (2004) Phys Rev B 69:045416

    Article  Google Scholar 

  10. Kunat M, Gil Girol St, Becker Th, Burghaus U, Woll Ch (2002) Phys Rev B 66:081402

    Article  Google Scholar 

  11. Kresse G, Dulub O, Diebold U (2003) Phys Rev B 68:245409

    Article  Google Scholar 

  12. Matthews JW, Blakeslee AE (1974) J Cryst Growth 27:118

    CAS  Google Scholar 

  13. Culbertson RJ, Feldman LC, Silverman PJ, Boehm H (1981) Phys Rev Lett 47:657

    Article  CAS  Google Scholar 

  14. de Leeuw NH, Nelson CJ (2003) J Phys Chem B 107:3528

    Article  Google Scholar 

  15. Payne MC, Teter MP, Allan DC, Arias TA, Joannopoulos JD (1992) Rev Mod Phys 64:1045

    Article  CAS  Google Scholar 

  16. Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MJ, Refson K, Payne MC (2005) Z Kristallogr 220:567

    Article  CAS  Google Scholar 

  17. Vanderbilt D (1990) Phys Rev B 41:7892

    Article  CAS  Google Scholar 

  18. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865

    Article  CAS  Google Scholar 

  19. Fischer TH, Almlof J (1992) J Phys Chem 96:9768

    Article  CAS  Google Scholar 

  20. Tarnow E, Dallot P, Bristowe PD, Joannopoulos JD, Francis GP, Payne MC (1990) Phys Rev B 42:3644

    Article  CAS  Google Scholar 

  21. Meyer B, Marx D (2004) Phys Rev B 69:235420

    Article  Google Scholar 

  22. Finnis MW (1996) J Phys: Condens Matter 8:5811

    CAS  Google Scholar 

  23. Li WX, Stampfl C, Scheffler M (2002) Phys Rev B 65:075407

    Article  Google Scholar 

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Acknowledgements

Funding for this study was provided by EPSRC and the calculations were performed using high performance computing facilities at the University of Cambridge and at the Daresbury Laboratory. The authors would like to thank Zheshuai Lin, Steve Bull, Jinju Chen, Paul Warren and John Ridealgh for useful discussions. The work forms part of a UK Materials Modelling Consortium on Functional Coatings.

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Authors and Affiliations

  1. Department of Materials Science and Metallurgy, University of Cambridge, Cambridge, CB2 3QZ, UK

    C. L. Phillips & P. D. Bristowe

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  1. C. L. Phillips
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  2. P. D. Bristowe
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Correspondence to P. D. Bristowe.

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Phillips, C.L., Bristowe, P.D. First principles study of the adhesion asymmetry of a metal/oxide interface. J Mater Sci 43, 3960–3968 (2008). https://doi.org/10.1007/s10853-007-2137-1

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  • DOI: https://doi.org/10.1007/s10853-007-2137-1

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