Theoretical Investigation of Fe-Based Phase Equilibria from the First-Principles
Theoretical investigation of the phase equilibira of three kinds of Fe-based alloys, Fe-Ni, Fe-Pd and Fe-Pt systems is attempted by combining FLAPW total energy calculations and Cluster Variation Method. It is revealed that the magnetism plays a crucial role in the phase stability and spin polarized calculation is indispensable. The experimental L10-disorder transition temperatures are reproduced with fairly high accuracy. Thermal vibration effects incorporated based on the Debye-Gruneisen model further improve the calculated transition temperatures. Furthermore, the influence of the various effective cluster interactions on phase stability is calculated systematically.
Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie
Y. Chen et al., "Theoretical Investigation of Fe-Based Phase Equilibria from the First-Principles", Materials Science Forum, Vols. 475-479, pp. 3127-3130, 2005