Nonuniform strain fields in ferritic/martensitic steels working in extreme conditions might induce segregation of alloying solutes. We optimized the structures of iron alloy systems under uniaxial tensile strains along [001] direction within density-functional theory. The calculated segregation energies of solutes Ni, Cu, Al, and Si decrease drastically in a linear fashion as the tensile strain increases up to 17.5%, while those of Co and Ti only change slightly. The segregation energies of solutes V, Nb, Ta, Cr, Mo, and W first decrease and then increase. These results might indicate that, for all solutes studied except Co and Ti, segregation behaviors happen in ferritic/martensitic steels under tensile strains. The shape deformation effect plays a major role in the segregation energies of solutes Cu, Al, Si, Ni, Nb, Ta, Cr, and Mo, while the volumetric effect is dominant for solutes V and W. The segregation energy changes owing to the tensile strain increase from 8% to 14% exhibit a linear relation with the Young modulus changes of the alloys relative to α-iron, which indicates a correlation between the stabilities of solutes and their bonding strength with iron neighbors. The linearly decreasing mixing energies of solutes Mg, Zn and Ga in α-iron with increasing uniaxial strain might suggest a new possible way of fabricating supersaturated iron solid solutions.
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