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Computer modelling of the misfit dislocation network at copper/sapphire interface

Abstract

With the use of the 3D molecular quasistatic simulation (at zero temperature) and simulation in frame of 2D Frenkel-Kontorova model, we study the misfit accommodation at a copper/sapphire interface. Our results give a natural explanation of the apparent absence of coherency of the interface observed in the high resolution electron microscopy.

About the Authors

Yu. Bebikhov

Russian Federation


S. .. Dmitriev
Институт проблем сверхпластичности металлов РАН
Russian Federation


A. .. Samsonov

Russian Federation


M. .. Starostenkov
Алтайский государственный технический университет
Russian Federation


References

1. Ernst F. Metal-oxide interfaces // Mater. Sci. Engng. - 1995. -V. R14. - P.97 - 156.

2. Finnis MW. The theory of metal - ceramic interfaces // J. Phys: Condens. Matter. - 1996. - V. 8. - P. 5811 - 5836.

3. Suganuma K, Miyamoto Y, Koizumi M. Joining of ceramics and metals //Ann. Rev. Mater. Sci. - 1988. - V.18. - P. 47 - 73.

4. Dehm G., Scheu C., Ruhle M., Raj R. Growth and structure of internal Cu/Al2O3 and Cu/Ti/Al2O3 interfaces // Acta Mater. - 1998. - V.46. - P.759 - 772.

5. Scheu C., Dehm G., Ruhle M., Brydson R. Electron-energy-loss spectroscopy studies of Cu-alpha-Al2O3 interfaces grown by molecular beam epitaxy // Philos. Mag. A. - 1998. - V. 78. - P.439 - 465.

6. Dehm G., Ruhle M., Ding D., Raj R. Growth and structure of copper thin films deposited on (0001) sapphire by molecular beam epitaxy // Philos. Mag. B. - 1995. - V.71. - P.1111 - 1124.

7. Mobus G., Schumann E., Dehm G., Ruhle M. Measurement of coherency states of metal - ceramic interfaces by HREM image processing // Phys. Stat. Sol. (a) . - 1995. - V. 150. - P.77 - 87.

8. Dehm G., Scheu C., Mobus G., Brydson R., Ruhle M. Synthesis of analytical and high-resolution transmission electron microscopy to determine the interface structure of Cu/Al2O3 // Ultramicroscopy. - 1997. - V. 67. - P.207 - 217.

9. Sasaki T., Mizoguchi T., Matsunaga K., Tanaka S., Yamamoto T., Kohyama M., Ikuhara Y. HRTEM and EELS characterization of atomic and electronic structures in Cu/alpha-Al2O3 interfaces // Applied Surface Science. - 2005. - V. 241. - P. 87 - 90.

10. Smith J.R., Raynolds J. E., Roddick E. R., Srolovitz D. J. An atomistic view of adhesion // Journal of Computer-Aided Materials Design. - 1996. - V.3. - P. 169 - 172.

11. Batyrev I.G., Kleinman L. In-plane relaxation of Cu(111) and Al(111)/alpha-Al2O3 (0001) interfaces // Phys. Rev. B. - 2001. - V.64. - P.033410 - 033413.

12. Zhang W., Smith J.R., Evans A.G. The connection between ab initio calculations and interface adhesion measurements on metal/oxide systems: Ni/Al2O3 and Cu/Al2O3 // Acta Mater. - 2002. - V.50. - P.3803 - 3816.

13. Wunderlich W., Awaji H. Molecular dynamics - simulations of the fracture toughness of sapphire // Mater. Design. - 2001. - V. 22. - P. 53 - 57.

14. Rosato V., Guillope M., Legrand B. Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model // Philos. Mag. - 1989. - V. 59. - P. 321 - 336.

15. Hecquet P., Salanon B., Legrand B. Energetics of surface defects: towards a simplified model // Surf. Sci. - 2000. - V. 459. - P. 23 - 32.

16. Dmitriev S.V., Yoshikawa N., Kagawa Y., Kohyama M. Coherency of copper/sapphire interface studied by atomistic simulation and geometrical analysis // Surf. Sci. - 2003. - V.542. - P. 45 - 55.

17. Dmitriev S.V., Yoshikawa N., Kagawa Y. Misfit accommodation at the Cu(111)/ -Al2O3(0001) interface studied by atomistic simulation // Comp. Mater. Sci. - 2004. - V.29. - P. 95 - 102.

18. Dmitriev S.V., Yoshikawa N., Kohyama M., Tanaka S., Yang R., Kagawa Y. Atomistic structure of the Cu(111)/ -Al2O3(0001) interface in terms of interatomic potentials fitted to ab initio results // Acta Mater. - 2004. - V.52. - 1959 - 1970.

19. Hangai Y., Yoshikawa N., Dmitriev S.V., Kohyama M., Tanaka S. Large scale atomistic simulation of Cu/Al2O3 interface via quasicontinuum analysis // J. Japan Inst. Metals. - 2005. - V.69 - P. 90 - 95 (на японском языке).

20. Hangai Y., Yoshikawa N., Dmitriev S.V., Kohyama M., Tanaka S. Quasicontinuum analysis of alumina/copper interface // J. Japan Inst. Metals. - 2005. - V.69. - P. 194 - 197 (на японском языке).

21. Dmitriev S.V., Yoshikawa N. , Tanaka Y., Kagawa Y. Plasticity at a Cu /-Al2O3 interface with nanovoids // Mater. Sci. Eng. A.-2006.-V.418.-P.36 - 44.

22. Dmitriev S.V., Yoshikawa N., Kohyama M., Tanaka S., Yang R., Tanaka Y., Kagawa Y. Modeling interatomic interactions across Cu /-Al2O3 interface // Comp. Mater. Sci. - 2006. - V.36. - P. 281 - 291.

23. Snyman J.A., Snyman H.C. Computed epitaxial monolayer structures III. Two-dimensional model: zero average strain monolayer structures in the case of hexagonal interfacial symmetry // Surf. Sci. - 1981. - V.105. - P.357 - 376.


Review

For citations:


Bebikhov Yu., Dmitriev S..., Samsonov A..., Starostenkov M... Computer modelling of the misfit dislocation network at copper/sapphire interface. The Herald of the Siberian State University of Telecommunications and Information Science. 2009;(3):23-31. (In Russ.)

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ISSN 1998-6920 (Print)