First-principles calculation of ordering phase transition

Tetsuo Mohri, Munekazu Ohno, Ying Chen

Research output: Contribution to conferencePaperpeer-review

1 Citation (Scopus)


First principles calculations of phase stability and phase equilibria for three kinds of Fe-based binary alloys, Fe-Ni, Fe-Pd and Fe-Pt, are reviewed. The combination of FLAPW total energy calculation with the Cluster Variation Method (CVM) provides very accurate results for the phase stability and L1 0-disorder transition temperature for each system. The effects of magnetism and thermal vibration are examined and it is found that these play deterministic role in the phase equilibria. Then, CVM is hybridized with Phase Field Method and multi-scale calculation is performed for the time evolution process of Anti Phase Boundary associated with L10 ordering transition. Finally, the first principles calculation is attempted for L1 0 ordering transition in Fe-Pd system. The absolute length scale and crystallographic orientation are uniquely assigned in the calculated results.

Original languageEnglish
Number of pages18
Publication statusPublished - 2005
EventInternational Conference on Solid-Solid Phase Transformations in Inorganic Materials 2005 - Phoenix, AZ, United States
Duration: 2005 May 292005 Jun 3


ConferenceInternational Conference on Solid-Solid Phase Transformations in Inorganic Materials 2005
Country/TerritoryUnited States
CityPhoenix, AZ


  • Cluster expansion method
  • Cluster variation method
  • Fe-based alloys
  • First-principles calculation
  • L1 ordered phase
  • Path probability method
  • Phase field method


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