Universal trends in computed grain boundary energies of FCC metals.

We use a simple parameterization of the Embedded Atom Method (EAM), termed EAM-X, to explore the dependence of grain boundary (GB) energies in FCC metals on EAM parameters. We study a set of GBs with various geometries and calculate their energies, scanning through EAM-X parameter space. We find that variations in GB energy with EAM parameters can be larger than variations due to GB geometry. The atomistic data are used to determine a fit of the GB energy in EAM parameter space, which can be used to obtain boundary energies in real FCC elements without the need to perform new atomistic calculations. Our results provide broad confirmation of a proposed correlation between calculated GB energy and shear modulii among FCC metals. Our work also highlights the need to consider sensitivity to details of empirical potentials when performing quantitative studies of GB physics. [ABSTRACT FROM AUTHOR]