Abstract
The reconstructions of high-angle twist grain boundaries on the four densest atomic planes in fcc copper, as described by a Lennard-Jones potential, and gold, as described by an embedded-atom-method potential, are investigated using the recently developed method of grand-canonical simulated quenching. It is found that the grain boundaries on the widely spaced (111) and (100) planes do not reconstruct, while those on the less widely spaced (110) and (113) planes do reconstruct. The effect that reconstruction can have on the physical properties of an interfacial system is illustrated by comparing the elastic properties and ideal cleavage energies of reconstructed grain boundaries with those of corresponding unreconstructed grain boundaries.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
D. Wolf and K. L. Merkle, in Materials Interfaces: Atomic Level Structure and Properties, edited by D. Wolf and S. Yip (Chapman & Hall, London, 1992).
D. Wolf and R. Benedek, Adv. Ceram. 1, 107 (1981).
D. Wolf, J. de Phys. 43C6, 45 (1982).
D. Wolf, J. Am. Ceram. Soc. 67, 1 (1984).
C.P. Sun and R. W. Balluffi, Philos. Mag. A 46, 49 (1982).
J. A. Eastman, F. Schmuckle, M. Vaudin, and S.L. Sass, Adv. Ceram. 10, 324 (1984).
K. Y. Liou and N. L. Peterson, in Surfaces and Interfaces in Ceramic and Ceramic-Metal Systems, edited by J. Pask and A. Evans (Plenum Press, New York, 1981).
P. W. Tasker and D. M. Duffy, Philos. Mag. A 47, L45 (1983).
D. Wolf, in Defect Properties and Processing of High-Technology Nonmetallic Materials, edited by J. H. Crawford, Jr., Y. Chen, and W. A. Sibley (Mater. Res. Soc. Symp. Proc. 24, Elsevier Science Publishing, New York, 1984), p. 47.
S. R. Phillpot and J. M. Rickman, J. Chem. Phys. 97, 2651 (1992).
S. R. Phillpot, in Materials Theory and Modelling, edited by P. D. Bristowe, J. Broughton, and J. M. Newsam (Mater. Res. Soc. Symp. Proc. 291, Pittsburgh, PA, 1993), p. 49.
T. L. Hill, Statistical Mechanics (McGraw-Hill, New York, 1956).
M. S. Daw and M. I. Baskes, Phys. Rev. Lett. 50, 1285 (1983).
M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984).
S. D. Stoddard and J. Ford, Phys. Rev. A 8, 1504 (1973).
M. P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).
S. M. Foiles, M. I. Baskes, and M. S. Daw, Phys. Rev. B 33, 7983 (1986).
D. Wolf, Surf. Sci. 226, 389 (1990).
D. Wolf, Acta Metall. 37, 1983 (1989).
D. Wolf, Acta Metall. 37, 2823 (1989).
D. Wolf and M.D. Kluge, Scripta Metall. 24, 907 (1990).
D. Wolf and J. F. Lutsko, J. Mater. Res. 4, 1427 (1989).
S.R. Phillpot, J. Appl. Phys. 72, 5606 (1992).
A.A. Griffith, Trans. R. Soc. London A 221, 163 (1920).
M.L. Jokl, V. Vitek, and C.J. McMahon, Acta Metall. 28, 1479 (1980).
D. Wolf, J. F. Lutsko, and M. D. Kluge, in Atomistic Simulation of Materials—Beyond Pair Potentials, edited by V. Vitek and D. J. Srolovitz (Plenum Press, Chicago, IL, 1989).
I. Majid, P.D. Bristowe, and R.W. Balluffi, Phys. Rev. B 40, 2779 (1989).
M.S. Taylor, I. Majid, P.D. Bristowe, and R.W. Balluffi, Phys. Rev. B 40, 2772 (1989).
M. R. Fitzsimmons and S. L. Sass, Acta Metall. 37, 1009 (1989).
I. Majid and P. D. Bristowe, Philos. Mag. A 66, 73 (1992).
W. C. Swope and H. C. Andersen, Phys. Rev. A 46, 4539 (1992).
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes: The Art of Scientific Computing, 2nd Edition (Cambridge University Press, Cambridge, U.K., 1992).
W. H. Press and S. A. Teukolsky, Computers in Physics 5, 426 (1991).
S.R. Phillpot, unpublished research.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Phillpot, S.R. Reconstruction of grain boundaries in copper and gold by simulation. Journal of Materials Research 9, 582–591 (1994). https://doi.org/10.1557/JMR.1994.0582
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1557/JMR.1994.0582