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Calculation of the Structure of Au Grain Boundaries Using the Embedded Atom Method*

Published online by Cambridge University Press:  28 February 2011

Stephen M. Foiles
Stephen M. Foiles*
Affiliation:
Theoretical Division, Sandia National Laboratories, Livermore, CA 94551-0969
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Abstract

The atomic structure and vibrational mean square displacements of large angle grain boundaries in Au are calculated and compared with experiment. The calculations use the Embedded Atom Method in conjunction with energy minimization and Monte Carlo computer simulation techniques. The computed structures are in good agreement with the experimental results. For tilt boundaries it is found that asymmetric boundaries can have energies comparable to symmetric boundaries. The vibrational mean square displacements of atoms at the boundary are larger than in the bulk by roughly 50%. However, significant anisotropy and site dependence is present.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 138: Symposium Q – Characterization of the Structure and Chemistry of Defects in Materials , 1988 , 471
Copyright
Copyright © Materials Research Society 1989

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Footnotes

*

Work supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Research.

References

1. Daw, M.S. and Baskes, M.I., Phys. Rev. Lett. 50, 1285 (1983); Phys. Rev. B29, 6443 (1984).Google Scholar
2. Foiles, S.M., Baskes, M.I., Daw, M.S., Phys. Rev. B22, 7983 (1986).Google Scholar
3. Foiles, S.M., Surf. Sci. 191, L779 (1987); M.S. Daw and S.M. Foiles, Phys. Rev. Lett. 59, 2756 (1987).CrossRefGoogle Scholar
4. Foiles, S.M., Phys. Rev. B32, 7685 (1985).Google Scholar
5. Adams, J.B., Foiles, S.M. and Wolfer, W.G., J. Mater. Research, in press.Google Scholar
6. Daw, M.S. and Hatcher, R.D., Solid. St. Comm. 56, 697 (1985).Google Scholar
7. Nelson, J.S., Sowa, E.C., and Daw, M.S., Phys. Rev. Lett., in press.Google Scholar
8. Foiles, S.M., submitted to Acta Metall.Google Scholar
9. Fitzsimmons, M.R. and Sass, S.L., Acta Metall., in press.Google Scholar
10. Majid, I., Bristowe, P.D. and Balluffi, R.W., Phys. Rev. B (to be published).Google Scholar
11. Bristowe, P.D. and Sass, S.L., Acta Met. 28, 575 (1980).Google Scholar
12. Fitzsimmons, M.R., , Burkel, and Sass, S.L., Phys. Rev. Lett. 61, 2237 (1988).Google Scholar
13. Foiles, S.M., Phys. Rev. B32, 3409 (1985).Google Scholar
14. Baskes, M.I. and Melius, C.F., Phys. Rev. B20, 3197 (1979).Google Scholar
15. Cosandey, F., Chan, S-W, and Stadelmann, P., Scr. Metall. 22, 1093 (1988).Google Scholar
16. Vitek, V., Sutton, A.P., Wang, G.J. and Schwartz, D., Scr. Metall. 17, 183 (1983).Google Scholar
17. Foiles, S.M., in “Interfacial Structure, Properties and Design”, ed. Yoo, M.H., Clark, W.A.T. and Briant, C.L. (Materials Research Society, Pittsburgh, in press).Google Scholar