Intergranular Total Energy Maps and the Structure of a Grain Boundary

  • E. Tarnow
  • P. Bristowe
  • J. D. Joannopoulos
  • M. Payne
Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 35)

Abstract

An ab initio theoretical investigation of the structure of a twist grain boundary in Ge is performed whereby the intergranular total energy is mapped out over the entire range of possible relative in-plane translation states. The analysis leads to a prediction of the equilibrium translation state, structure, formation energy, and effective volume associated with this internal interface.

Keywords

Germanium 

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References

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    See e.g. J.J Bacmann, A.M. Papon, M. Petit, and G. Silvestre, Philos. Mag, A51. 697 (1985).CrossRefGoogle Scholar
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    See e.g. M.D Vaudin, P.A. Lamarre, F. Schmuckle, and S.L. Sass, Philos. Mag. A54, 21 (1986).CrossRefGoogle Scholar
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    M.C. Payne, J.D. Joannopoulos, D.C. Allen, M.P. Tetes, and D. Vanderbilt, Phys. Rev. Lett. 56, 2656 (1986).CrossRefGoogle Scholar
  5. 5.
    For details regarding the methods used in the present calculations see M.C. Payne, P.D. Bristowe, and J.D. Joannopoulos, Phys. Rev. Lett. 58, 1348 (1987).CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin, Heidelberg 1989

Authors and Affiliations

  • E. Tarnow
    • 1
  • P. Bristowe
    • 1
  • J. D. Joannopoulos
    • 1
  • M. Payne
    • 2
  1. 1.Massachusetts Institute of TechnologyCambridgeUSA
  2. 2.Cavendish LaboratoryCambridgeUK

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