Segregation to and Phase Transition at ∑5 (310)/[001] Tilt Grain Boundaries in Ni3−xAl1+x Alloys


The free energy simulation method and EAM type potentials are employed to study segregation to the ∑5 (310)/[001] tilt grain boundary and its free energy in ordered Ni3−xAl1+x alloys. For 300K≤T≤900K, there is weak Al and Ni segregation to the grain boundary in the stoichiometric and Ni-rich (76.6 at. %) alloys, respectively. In the Al-rich (73.5 at. %) alloy, however, there is strong Al segregation. Al segregation induces the formation of a thin, ordered AlNi layer at the boundary. The width of this layer grows as the temperature is decreased to approximately 6 Å at 300K. The grain boundary segregation decreases the grain boundary free energy by less than 10% in the stoichiometric and Ni-rich alloys, and by 30% in the Al-rich alloys, respectively. These results suggest a new model to explain the observed brittleness of grain boundaries in polycrystalline Ni3Al. In this model, the brittleness of Ni3Al alloys is attributed to the formation of an intrinsically brittle, thin AlNi layer at grain boundaries. This brittle layer can be removed by increasing the grain boundary Ni content - either by changing the alloy composition or due to cosegregation with B.

This is a preview of subscription content, access via your institution.


  1. 1.

    D. D. Sieloff, S. S. Brenner, and H. Ming Jian, MRS Symp. Proc. 133, 213 (1989).

    Google Scholar 

  2. 2.

    D. D. Sieloff, S. S. Brenner, and M.G. Burke, MRS Symp. Proc. 83, 87 (1987).

    Google Scholar 

  3. 3.

    I. Baker, E. M. Schulson, J. R. Michael, and S. J. Pennycook, Phil. Mag. B 62, 659 (1990).

    CAS  Article  Google Scholar 

  4. 4.

    I. Baker, E. M. Schulson, and J. R. Michael, Phil. Mag. B 57, 379 (1988).

    CAS  Article  Google Scholar 

  5. 5.

    E. P. George, C. T. Liu, and R. A. Padgett, Scripta Metall. 23, 979 (1989).

    CAS  Article  Google Scholar 

  6. 6.

    I. Baker and E. M. Schulson, Scripta Metall. 23, 1883 (1989).

    CAS  Article  Google Scholar 

  7. 7.

    H. Kung, D. R. Rasmussen, and S. L. Sass, submitted to Acta Metall. Mater.

  8. 8.

    S. P. Chen, D. J. Srolovitz, and A. F. Voter, J. Mat. Res. 4, 62 (1989).

    CAS  Article  Google Scholar 

  9. 9.

    S. P. Chen, A. F. Voter, R. C. Albers, A. M. Boring, and P. J. Hay, J. Mat. Res. 5, 955 (1990).

    CAS  Article  Google Scholar 

  10. 10.

    G. J. Ackland and V. Vitek, MRS Symp. Proc. 133, 106 (1989).

    Google Scholar 

  11. 11.

    J. J. Kruisman, V. Vitek, and J. Th. M. De Hosson, Acta Metall. 36, 2729 (1988).

    Article  Google Scholar 

  12. 12.

    S. M. Foiles and M. S. Daw, J. Mat. Res. 2, 5 (1987).

    CAS  Article  Google Scholar 

  13. 13.

    S. M. Foiles, paper presented at TMS Fall Meeting, Detroit (1990).

    Google Scholar 

  14. 14.

    R. Najafabadi, H. Y. Wang, D. J. Srolovitz, and R. LeSar, MRS Symp. Proc. 213, 51 (1990).

    Article  Google Scholar 

  15. 15.

    M. Yan, V. Vitek, and G. J. Ackland, preprint.

  16. 16.

    A. I. Taub and C. L. Briant, Acta Metall. 35, 427 (1987).

    Article  Google Scholar 

  17. 17.

    E. M. Schulson, I. Baker, and H. J. Frost, MRS Symp. Proc. 83, 1195 (1987).

    Google Scholar 

  18. 18.

    S. S. Brenner and H. Ming-Jian, Scipta Met 24, 671 (190).

  19. 19.

    R. LeSar, R. Najafabadi, and D. J. Srolovitz, Phys. Rev. Lett. 63, 624 (1989).

    CAS  Article  Google Scholar 

  20. 20.

    R. Najafabadi, D. J. Srolovitz, and R. LeSar, J. Mater. Res. 5, 2663 (1990).

    CAS  Article  Google Scholar 

  21. 21.

    R. Najafabadi, H. Y. Wang, D. J. Srolovitz, and R. LeSar, Acta Metall. Mater., in press.

  22. 22.

    A. F. Voter and S. P. Chen, Mat. Res. Soc. Symp. Proc. 82, 175 (1987).

    CAS  Article  Google Scholar 

Download references


This research was supported by the Division of Materials Science of the Office of Basic Energy Sciences of the U. S. Department of Energy, Grant #FG02-88ER-45367.

Author information



Rights and permissions

Reprints and Permissions

About this article

Cite this article

Najafabadi, R., Srolovitz, D.J. Segregation to and Phase Transition at ∑5 (310)/[001] Tilt Grain Boundaries in Ni3−xAl1+x Alloys. MRS Online Proceedings Library 288, 189–195 (1992).

Download citation