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Intergranular decohesion induced by mobile hydrogen in iron with and without segregated carbon; First-principles calculations

Yamaguchi, Masatake   ; Kameda, Jun*

Atomistic mechanisms of grain boundary (GB) decohesion of iron by solute (P, Sn, Sb, H) segregation are investigated from first-principles calculations. The calculated GB cohesive energy, which is the energy difference between two fracture surfaces and GB, is shown to decrease with increasing the segregation coverage of P, Sn, Sb, H. Furthermore, Hydrogen-induced GB decohesion is shown to be enhanced by the mobility of hydrogen during crack propagation.

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