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Vacancy is one of the most frequent defects in metals. We study the impactsof magnetism on vacancy formation properties in fcc Ni, and in bcc and fcc Fe,via density functional theory (DFT) and effective interaction models combinedwith Monte Carlo simulations. Overall, the predicted vacancy formation energiesand equilibrium vacancy concentrations are in good agreement with experimentaldata, available only at the high-temperature paramagnetic regime. Effects ofmagnetic transitions on vacancy formation energies are found to be moreimportant in bcc Fe than in fcc Fe and Ni. The distinct behaviour is correlatedto the relative roles of longitudinal and transversal spin excitations. Atvariance with the bcc-Fe case, we note a clear effect of longitudinal spinexcitations on the magnetic free energy of vacancy formation in fcc Fe and Ni,leading to its steady variation above the respective magnetic transitiontemperature. Below the N\'{e}el point, such effect in fcc Fe is comparable butopposite to the one of the transversal excitations. Regarding fcc Ni, althoughneglecting the longitudinal spin excitations induces an overestimation of theCurie temperature by 220 K, no additional effect is visible below the Curiepoint. The distinct effects on the three systems are closely linked to DFTpredictions of the dependence of vacancy formation energy on the variation oflocal magnetic-moment magnitudes and orientations.

Effects of magnetic excitations and transitions on vacancy formation: cases of fcc Fe and Ni compared to bcc Fe