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First, second and third nearest neighbor mixing potentials for FePt alloys,were calculated from first principles using a Connolly-Williams approach. Usingthe mixing potentials obtained in this manner, the dependency of equilibriumL1_0 ordering on temperature was studied for bulk and for a sphericalnanoparticle with 3.5nm diameter at equiatomic composition by use of MonteCarlo simulation and the analytical ring approximation. The calculatedorder-disorder temperature for bulk (1495-1514 K) was in relatively goodagreement (4% error) with the experimental value (1572K). For nanoparticles offinite size, the (long range) order parameter changed continuously from unityto zero with increasing temperature. Rather than a discontinuity indicative ofa phase transition we obtained an inflection point in the order as a functionof temperature. This inflection point occurred at a temperature below the bulkphase transition temperature and which decreased as the particle sizedecreased. Our calculations predict that 3.5nm diameter particles inconfigurational equilibrium at 600 C (a typical annealing temperature forpromoting L1_0 ordering) have an L1_0 order parameter of 0.83 (compared to amaximum possible value equal to unity). According to our investigations, theexperimental absence of (relatively) high L1_0 order in 3.5nm diameternanoparticles annealed at 600 C or below is primarily a problem of kineticsrather than equilibriu

Monte Carlo simulation of equilibrium L1 ordering in FePt nanoparticles