First-Principles Calculations of Grain Boundary-Surface for Various Grain Boundaries with Different Energies in Aluminum

Abstract:

The grain boundary surface is the excess energy of the grain boundary as the lattice on one side of the grain is translated relative to the lattice on the other side of the grain. The maximum in the slope of the grain boundary surface determines the ideal shear strength for the grain boundary sliding. We presented the ideal shear strength for the grain boundary sliding in aluminum Σ3(11 2)[110] tilt grain boundary from the first-principles calculations. The ideal shear strength for the grain boundary sliding was much smaller than the ideal shear strength of a perfect single crystal.

• Periodical: Materials Science Forum (Volumes 551-552)
• Pages: 331-336
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.551-552.331
• Online since: July 2007
• Authors: Tokuteru Uesugi, Y. Inoue, Yorinobu Takigawa, Kenji Higashi
• Keywords: Aluminum (Al), Excess Volume, First-Principle, Grain Boundary Sliding (GBS), Grain Boundary γ Surface

References

[1] T. Sakuma and K. Higashi: Mater. Trans. JIM Vol. 40 (1999), p.702.

[2] A. P. Sutton and R. W. Balluffi: Interface in Crystalline Materials (Clarendon Press, Oxford, 1995).

[3] R. Monzen and Y. Sumi: Philos. Mag. A Vol. 70 (1994), p.805.

[4] G. H. Bishop, R. J. Harrison, T. Kwok, and S. Yip: J. Appl. Phys. Vol. 53 (1982), p.5596.

[5] R. G. Hoagland and R. J. Kurtz: Philos. Mag. A Vol. 82 (2002), p.1073.

[6] S. Namilae, N. Chandra, and T. G. Nieh: Scripta Mater. Vol. 46 (2002), p.49.

[7] N. Chandra and P. Dang: J. Mater. Sci. Vol. 34 (1999), p.655.

[8] A. F. Wright and S. R. Atlas: Phys. Rev. B Vol. 50 (1994), p.15248.

[9] T. Uesugi, M. Kohyama, and K. Higashi: Phys. Rev. B Vol. 68 (2003), p.184103.

[10] T. Uesugi, Y. Takigawa, and K. Higashi: Mater. Trans. Vol. 46 (2005), p.1117.

[11] V. Vitek: Philos. Mag. Vol. 18 (1968), p.773.

[12] J. Hartford, B. von Sydow, G. Wahnstrom, and B. I. Lundqvist: Phys. Rev. B Vol. 58 (1998), p.2487.

[13] C. Molteni, N. Marzari, M. C. Payne, and V. Heine: Phys. Rev. Lett. Vol. 79 (1997), p.869.

[14] G. Lu and N. Kioussis: Phys. Rev. B Vol. 64 (2001), p.024101.

[15] T. Uesugi, K. Tsuchiya, M. Kohyama, and K. Higashi: Mater. Sci. Forum Vol. 447-448 (2004), p.27.

[16] M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos: Rev. Mod. Phys. Vol. 64 (1992), p.1045.

[17] P. Hohenberg and W. Kohn: Phys. Rev. Vol. 136 (1964), p. B864.

[18] W. Kohn and L. J. Sham: Phys. Rev. Vol. 140 (1965), p. A1133.

[19] J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais: Phys. Rev. B Vol. 46 (1992), p.6671.

DOI: 10.1103/physrevb.46.6671

[20] N. Troullier and J. L. Martins: Phys. Rev. B Vol. 43 (1991), p. (1993).

[21] H. J. Monkhorst and J. D. Pack: Phys. Rev. B Vol. 13 (1976), p.5188.

[22] D. Wolf: Scripta Metall. Vol. 23 (1989), p. (1913).