An identification scheme of grain boundaries and construction of a grain boundary energy database

  We have developed a systematic scheme to identify and distinguish individual grain boundaries from one another according to the misorientation and inclination in polycrystalline materials. This allows us to construct a grain boundary energy database in a suitable form for implementation on mesoscale grain growth simulations. The scheme can be equally applied to identify interfaces between two different phase grains, and enables realistic simulations of phase transformations as well as grain growth, assigning real crystallographic orientations to individual grains.

► We developed a systematic scheme to identify individual grain boundaries (GBs). ► We constructed a GB energy database for bcc Fe based on the identification scheme. ► The database can be implemented on mesoscale simulation codes for microstructure evolution. ► The scheme can be equally extended to identify GBs in different structures.