Universal function for grain boundary energies in bcc metals

Constructing microstructure-property-processing relationships in polycrystalline metals remains a challenge mainly due to the lack of quantitative relations between grain boundary (GB) energies and populations as well as the macroscopic properties associated with the processing dependent microstructure. Here, we present a universal function for computing the energies of arbitrary GBs in body-centered cubic (bcc) metals. The effectiveness of the universal function in describing the variations of the GB energies is demonstrated by consistency between the output of the function and the energies of similar to 2,500 GBs simulated by the embedded atom method. Large-scale comparisons between the interpolated energies and measured GB populations in W, Fe and ferritic steel reveal that the population distributions are governed by local energy minima located at the Sigma 1, Sigma 3, Sigma 9, Sigma 11, and Sigma 33a misorientations, representing a major step forward for the grain boundary engineering (GBE) of bcc metals.