  We present a systematic methodology, built within the Open Knowledgebase of
Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying
properties of grain boundaries (GBs) for arbitrary interatomic potentials
(IPs), GB character, and lattice structure and species. The framework currently
generates results for symmetric tilt GBs in cubic materials, but can be readily
extended to other types of boundaries. In this paper, GB energy data are
presented that were generated automatically for Al, Ni, Cu, Fe, and Mo with 225
IPs; the system is installed on openkim.org and will continue to generate
results for all new IPs uploaded to OpenKIM. The results from the atomistic
calculations are compared to the lattice matching model, which is a
semi-analytic geometric model for approximating GB energy. It is determined
that the energy predicted by all IPs (that are stable for the given boundary
type) correlate closely with the energy from the model, up to a multiplicative
factor. It thus is concluded that the qualitative form of the GB energy versus
tilt angle is dominated more by geometry than the choice of IP, but that the IP
can strongly affect the energy level. The spread in GB energy predictions
across the ensemble of IPs in OpenKIM provides a measure of uncertainty for GB
energy predictions by classical IPs.

Materials Science