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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.

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Footnotes

*

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

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