Abstract
The segregation effect of double B impurities on the bcc FeΣ3 [1 1 ̄ 0] (1 1 1) grain boundary cohesion is studied by the first-principles density functional method for molecules (DMol) within the framework of density functional theory. The calculated segregation energies of the grain boundary and the corresponding free surface are −15.81 and −14.84 eV, respectively, which gives a −0.97 eV energy difference. According to Rice–Wang thermodynamics model, we conclude that the double B impurities could enhance the grain boundary cohesion in bcc Fe. We find that the B impurities bonding with each other is not always a favorable factor for the grain boundary cohesion.
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