First-principles calculation of microstructural processes in alloys AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2010.02.001

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By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and Phase Field Method, time evolution of Anti Phase Boundary associated with L10 ordering process in Fe–Pd was calculated from the first-principles. The theoretical framework of these calculations is reviewed, and it is pointed out that the introduction of the local lattice relaxation effects is indispensable to achieve higher accuracy. Preliminary calculations based on Continuous Displacement Cluster Variation Method are attempted on two-dimensional square lattice to examine the significance of the local lattice relaxation effects.