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The preference for the occupation of solute atoms like B, C, N, and O atvarious sites in iron is generally explained by the size of the solute and thevolume available for the solute atoms to occupy. Such an explanation based onthe size of solute atoms and available space at the occupation site assumesthat distortion alone dictates the stability of solute atoms. Usingfirst-principles density functional theory (DFT), we separately calculate thedistortion energy (DE) and electronic binding energy (EBE) of solute atoms iniron. We show that electronic binding dictates the relative stability of Orather than distortion. In contrast, the relative stability of B, C, and N isdictated by the distortion it exerts on iron atoms. Contribution to therelative stability of B atoms is dictated mostly by distortion. It suggeststhat B could occupy a large volume region like grain boundaries. The sameagrees with experiments indicating B segregates at grain boundaries and planardefects. Such conclusions could not have been drawn from the formation energycalculation, which shows that B is stable at the substitution site.

Role of strain on the stability of B, C, N, and O in Iron