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Mechanistically understanding stress corrosion cracking (SCC) of Fe-based alloy under extremely high-temperature and high-pressure conditions is a key challenge for designing and optimizing structural materials of the supercritical water (SCW) reactors. The mechanism of SCC of α-Fe in supercritical water has been investigated by reactive force-field molecular dynamics simulations, and it is obtained that SCC is caused by the coupling effect of hydrogen embrittlement and intergranular corrosion. Hydrogen atoms in metals induce vacancy formation when the loaded stress is larger than the threshold stress, resulting in forming stable vacancy-hydrogen clusters. These stable vacancies pin grain boundary (GB) and act as stress concentrators under sufficient tensile stress, leading to the generation of more vacancies. A large number of vacancies in GB promote intergranular corrosion which directly results in …