Abstract
A significant loss of fracture toughness () is induced by intergranular (grain boundary; GB) segregation of metalloid solute in alloy steels. Yet, the mechanism has not been clarified from a multiscale point of view. From a thermodynamic approach aided by first-principles calculations, it is shown that segregated solute with higher energetic stability on fracture surfaces causes a larger linear reduction in the ideal work to intergranular fracture (); i.e. the energy difference between a GB and its two fracture surfaces. Remarkably, the combined analysis with first-principles calculations and fracture mechanics experiments found several orders of magnitude more energy loss in for a specific range in the within only a few tenths of . These results illustrate that the GB of steel has the threshold energy of atomic cohesion under which catastrophic failure occurs. Our research scheme would play a key role in identifying specific solute elements to toughen the GB in metallic systems used under aggressive environments.
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