First-principles investigation of phase equilibria of fe-based alloy systems

Ying Chen, Shuichi Iwata, Tetsuo Mohri

Research output: Contribution to conferencePaperpeer-review

2 Citations (Scopus)

Abstract

By combining FLAPW total energy calculations with the Cluster Variation Method through the Cluster Expansion Method, theoretical investigation of phase equilibria of three kinds of Febased alloy, Fe-X (X=Pt, Pd, Ni), has been attempted. The effects of magnetism and thermal vibration are incorporated. At 1:3 stoichiometry, the present calculations suggest the stabilization of L1 2 phase in all the three systems which agrees well with the experimental results. At 1:1 composition, the calculated transition temperatures reproduce the experimental ones with high accuracy for Fe-Pd and Fe-Pt systems, while for Fe-Ni system in which L10 ordered phase has been missing in the conventional phase diagrams, the present study predicts the existence of this phase below 516K. In the higher concentration range of Fe, a particular focus is placed on the Fe-Ni system for which intriguing Invar effect is reported.

Original languageEnglish
Pages663-668
Number of pages6
Publication statusPublished - 2005 Dec 1
EventInternational Conference on Solid-Solid Phase Transformations in Inorganic Materials 2005 - Phoenix, AZ, United States
Duration: 2005 May 292005 Jun 3

Other

OtherInternational Conference on Solid-Solid Phase Transformations in Inorganic Materials 2005
CountryUnited States
CityPhoenix, AZ
Period05/5/2905/6/3

Keywords

  • Cluster expansion method
  • Cluster variation method
  • Debye-gruneisen model
  • Fe-Pt, -Pd, -Ni alloy system
  • First principles calculations
  • Magnetism
  • Order-disorder
  • Separation

ASJC Scopus subject areas

  • Engineering(all)

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