Hostname: page-component-76fb5796d-r6qrq Total loading time: 0 Render date: 2024-04-26T20:23:12.085Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab Initio Electronic Structure Calculations of the Σ 5 (210) [001] Tilt Grain Boundary in Ni3Al

Published online by Cambridge University Press:  10 February 2011

Gang Lu  and
Nicholas Kioussis
Gang Lu
Affiliation:
Department of Physics, California State University Northridge, Northridge, CA 91330–8268
Nicholas Kioussis
Affiliation:
Department of Physics, California State University Northridge, Northridge, CA 91330–8268
Get access

Abstract

The atomic and the electronic structure of the Σ 5 (210) [001] tilt grain boundary in Ni3Al have been calculated using the full potential linearized-augmented plane-wave method. The strain field normal to the boundary plane and the excess grain boundary volume are calculated and compared with the results obtained using the embedded-atom method (EAM). The interlayer strain normal to the grain boundary oscillates with increasing distance from the grain boundary. The bonding charge distributions suggest that bonding in the boundary region is significantly different from that in the bulk. The grain boundary energy and the Griffith cohesive energy are calculated and compared with the EAM results.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 472: Symposium I – Polycrystalline Thin Films - Structure, Texture, Properties..III , 1997 , 21
Copyright
Copyright © Materials Research Society 1997

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

[1] Materials Interfaces - Atomic-level structure and properties, edited by Wolf, D. and Yip, S., (Chapman and Hall, 1992).Google Scholar
[2] Takasugi, T., in Intermetallic Compounds - Principles and Practices, edited by Westbrook, J.H. and Fleischer, R. L. (Wiley, New York, 1995), Vol. 1, p. 585.Google Scholar
[3] High Temperature Ordered Intermetallic Alloys, edited by Stoloff, N. S., Koch, C. C., Liu, C. T. and Izumi, O., MRS Symposium Proceedings, Vol. 81, (Materials Research Society, Pittsburgh, 1987).Google Scholar
[4] Lin, H. and Pope, D., Mat. Res. Soc. Proc. 213, 391 (1991).Google Scholar
[5] Chen, S. P., Srolovitz, D. J. and Voter, A. F., J. Mater. Res., 4, 62 (1989);Google Scholar
Chen, S. P., Voter, A. F. and Srolovitz, D. J., Phys. Rev. Lett., 57, 1308 (1986).Google Scholar
[6] Eberhart, M. E. and Vvedensky, D. D., Phys. Rev. Lett. 58, 61 (1987);Google Scholar
Ito, O. and Tamaki, H., Acta Metall. Mater. 43, 2731 (1995).Google Scholar
[7] Wimmer, E., Krakauer, H., Weinert, M. and Freeman, A. J., Phys. Rev. B 24, 864 (1981) and references therein.Google Scholar
[8] Wu, R., Freeman, A. J. and Olson, G. B., Science, 265, 376 (1994).Google Scholar
[9] Hirth, J. P. and Lothe, J., Theory of Dislocations, (McGraw-Hill, New York, 1968), p. 670.Google Scholar
[10] Sun, S., Kioussis, N., Lim, S., Gonis, A., Gourdin, W., Phys. Rev. B 52, 14421 (1995).Google Scholar
[11] Liu, C. T., White, C. L. and Horton, J. A., Acta Metall., 33, 213 (1985).Google Scholar
[12] Aoki, K. and Izumi, O., J. Jpn. Inst. Met., 43, 1190 (1979).Google Scholar
[13] Wright, A. F. and Atlas, S. R., Phys. Rev. B, 50, 15248 (1994).Google Scholar