Abstract
Despite more than a century of investigations on H embrittlement (HE) phenomena, hydrogen resistance of steel remains a topic of high practical importance and interest. In this study, we investigate the effect of a number of alloying elements on the hydrogen enhanced decohesion (HEDE) resistance of bcc Fe iron representing the ferrite phase in steel. A series of density functional theory (DFT) calculations of selected elements of I, II, III periods and a few additional elements are performed to identify the effect of alloying on the HEDE resistance of both bulk and a representative grain boundary of iron. The detailed analysis of the partial cohesive, segregation and grain boundary (GB) strengthening energies alongside with the segregation energy profiles allowed us to select B, Mo, W and Re as the elements with the highest potential for increasing HEDE-resistance of iron.
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