HAL (France)
open access
Grain boundary-specific effects of Mn concentration on hydrogen trapping and embrittlement in bcc Fe: A spin-polarised DFT study
Hydrogen-enhanced decohesion at ferritic grain boundaries is controlled by the thermodynamics of hydrogen insertion, segregation, and interfacial cohesion. Here, spin-polarised density functional theory is used to examine how manganese concentration and site occupancy modify these quantities at two
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