First-principles calculations of phase equilibria and transformation dynamics of Fe-based alloys

Tetsuo Mohri, Munekazu Ohno, Ying Chen

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Theoretical procedures of first-principles calculations of phase stability and phase equilibria are summarized. The present scheme is shown to be able to reproduce the transition temperatures with surprisingly high accuracy for Fe-Pd and Fe-Pt systems. The main emphasis of the present report is placed on the extension of the first-principles calculation to transition dynamics calculations. This is performed by combining the cluster variation method with the phase-field method via a coarse graining operation. The time evolution process of antiphase boundaries associated with L10 ordering for Fe-Pd system is demonstrated.

Original languageEnglish
Pages (from-to)47-53
Number of pages7
JournalJournal of Phase Equilibria and Diffusion
Issue number1
Publication statusPublished - 2006 Feb
Externally publishedYes


  • Cluster expansion method
  • Cluster variation method
  • Coarse graining
  • Fe-Pd system
  • First-principles calculation
  • L1 ordered phase
  • Ordering dynamics
  • Phase field method

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Metals and Alloys
  • Materials Chemistry


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