Abstract
Hydrogen segregation behaviors at BCC-Fe Σ3 (111) grain boundary (GB) as well as the effects of alloying solutes were studied by the first-principles method. The segregation energy of alloying solutes at different periods presents a concave-down parabolic-like relationship with the atomic number, and the 4 d transition alloying solutes show a higher averaged segregation tendency. At the favorable trapping site, hydrogen segregation energy decreased by increasing the number of hydrogen atoms up to 0.85/Å2 in the plane vertical to the GB. Mo, Tc, Ru, Ta, W, Re, Os, and Ir strengthen GB and inhibit hydrogen segregation. Significantly, the interaction between alloying solutes and hydrogen segregation was elucidated by emphasizing the separation of the chemical and the mechanical contributions, and appropriate descriptors on hydrogen segregation energy influenced by alloying solutes were screened. This work offers theoretical backing to comprehend hydrogen segregation behaviors and the effects of alloying solutes to design advanced high-strength steels resistant to hydrogen embrittlement.
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