The effects of ternary solutes Ti, Co, V, Cr, Ta, W and Mo on the D03 phase stability of Fe3Al intermetallics are investigated by tight-binding linear Muffin-tin orbital method. The predicted site preferences of these elements in Fe3Al are in agreement with the experimental observations. The calculated local magnetic moment of Fe3Al is identical to the experimental. In addition, it is found that the D03 phase stability of Fe3Al doped with Ti, V, Co and Cr depends on ‘energy gap’ of energy band near Fermi level, while the D03 phase stability of Fe3Al doped with Ta, W and Mo may be affected by Madelung energy.
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