Theoretical Investigation of Fe-Based Phase Equilibria from the First-Principles

Abstract:

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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.

Info:

Periodical:

Materials Science Forum (Volumes 475-479)

Main Theme:

Edited by:

Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie

Pages:

3127-3130

DOI:

10.4028/www.scientific.net/MSF.475-479.3127

Citation:

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

Online since:

January 2005

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$35.00

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