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Correlations Between Grain Boundary Structure and Energy

Published online by Cambridge University Press:  15 February 2011

K. L. Merkle and
D. Wolf
K. L. Merkle
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
D. Wolf
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
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Abstract

High-resolution electron-microscopy (HREM) and computer simulations of <110> tilt grain boundaries (GBs) in Au are used to investigate correlations between atomic-scale GB structure and energy. The energies calculated for a variety of symmetric and asymmetric GBs suggest that asymmetric GB-plane orientations are often preferred over symmetric ones. The experimentally observed faceting behavior agrees with the computed energies. Computer simulations indicate general interrelations between GB energy and (i) volume expansion and (ii) the number of broken bonds per unit area of GB. These atomic-scale microstructural GB parameters, as evaluated from HREM observations, are compared to simulation results.

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