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.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
Similar content being viewed by others
References
See e.g. J.J Bacmann, A.M. Papon, M. Petit, and G. Silvestre, Philos. Mag, A51. 697 (1985).
See e.g. M.D Vaudin, P.A. Lamarre, F. Schmuckle, and S.L. Sass, Philos. Mag. A54, 21 (1986).
R. Car and M. Parrinello, Phys. Lett. 55, 2471 (1985).
M.C. Payne, J.D. Joannopoulos, D.C. Allen, M.P. Tetes, and D. Vanderbilt, Phys. Rev. Lett. 56, 2656 (1986).
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).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1989 Springer-Verlag Berlin, Heidelberg
About this paper
Cite this paper
Tarnow, E., Bristowe, P., Joannopoulos, J.D., Payne, M. (1989). Intergranular Total Energy Maps and the Structure of a Grain Boundary. In: Möller, H.J., Strunk, H.P., Werner, J.H. (eds) Polycrystalline Semiconductors. Springer Proceedings in Physics, vol 35. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93413-1_1
Download citation
DOI: https://doi.org/10.1007/978-3-642-93413-1_1
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-93415-5
Online ISBN: 978-3-642-93413-1
eBook Packages: Springer Book Archive