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High-Temperature Behavior of Grain Boundaries from Embedded Atom Method Molecular Dynamics Simulation

Published online by Cambridge University Press:  28 February 2011

J. F. Lutsko,
D. Wolf and
S. R. Phillpot
J. F. Lutsko
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
D. Wolf
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
S. R. Phillpot
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439
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Abstract

The behavior of a metallic grain boundary at high temperatures is studied using an embedded atom potential. A recently developed molecular dynamics code is used which allows the simulation of an isolated grain boundary at temperatures as high as the bulk melting point. The stability of the boundary below the melting point is studied and compared with earlier investigations which have suggested the existence of a “premelting“ transition. It is found that the boundary migrates at high temperature but remains well defined up to the bulk melting point. In contrast to simulations of ideal crystals, it was not possible to superheat the grain boundary due to the nucleation of bulk melting at the boundary.

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