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Modeling the kinetics of atomic ordering in high temperature intermetallics

Canonical ensemble Monte Carlo study was performed for the analysis of ordering characteristics of the high temperature X(3)Al (X=Fe and Ni)-based ordered intermetallics. Calculated partial ordering energies by means of the electronic theory of alloys in pseudopotential approximation were utilized as input data to determine the Hamiltonian of the system. Bragg-Williams long-range order (LRO) and Cowley-Warren short-range order (SRO) parameters were calculated from the equilibrium configurations attained at the end of Monte Carlo simulation for each predefined temperature and Al concentration levels of X(3)Al intermetallics. It was shown that the current predictions agree well with the experimental values of LRO and SRO parameters, indicating that the systems have transformed into perfect ordered superlattices by forming a single domain in the lattice structures. It seems that this present approach on the combination of Monte Carlo simulation methods with the electronic theory of alloys in pseudopotential approximation can be successfully applied to elucidate the ordering characteristics of high temperature Fe(3)Al and Ni(3)Al intermetallics.