Surface segregation in nanoparticles from first principles: The case of FePt

FePt nanoparticles are known to exhibit reduced L10 order with decreasing particle size. The phenomenon is addressed by investigating the thermodynamic driving forces for surface segregation using a local (inhomogeneous) cluster expansion fit to ab initio data. Subsequent Monte Carlo simulations reveal that first surface layer Pt segregation is compensated by Pt depletion in the second subsurface layer. This indicates that the core’s ordered state is not affected by surface thermodynamics as much as previously thought. Published by Elsevier Ltd. on behalf of Acta Materialia Inc.