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

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Abstract:

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.

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Info:

Periodical:

Materials Science Forum (Volumes 475-479)

Pages:

3127-3130

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.475-479.3127

Citation:

Cite this paper

Online since:

January 2005

Authors:

Ying Chen, Shuichi Iwata, Tetsuo Mohri

Keywords:

Cluster Expansion Method, Cluster Variation Method, Debye-Gruneisen Model, Fe-Ni Alloy System, Fe-Pd Alloy System, Fe-Pt Alloy System, First-Principle Calculations, Magnetism, Order-Disorder

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