From phase equilibria to transformation dynamics

T. Mohri, M. Ohno, Y. Chen

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


First principles calculations have been applied in various fields in Materials Science. The authors have been attempting to reproduce a binary phase diagram by combining FLAPW electronic structure total energy calculations with Cluster Variation Method of statistical mechanics. Such a first principles calculation for static equilibrium has been quite successful for a series of Fe-based alloy systems. Recently, main attention is directed towards the extension of the first principles calculation to phase transformation dynamics by incorporating Phase Field Method. A series of preliminary calculations on disorder-L10 ordering in Fe-Pd and -Pt are satisfactory and the evolution process of Anti-Phase Boundaries was reproduced. In the present report, first-principles calculations of phase equilibria and phase transformation are briefly reviewed. Particular focuses are placed on coarse graining operation which authors developed and and time scaling as a remaining problem.

Original languageEnglish
Pages (from-to)21-30
Number of pages10
JournalDefect and Diffusion Forum
Publication statusPublished - 2007


  • Cluster variation method
  • Coarse graining
  • Fe-Pd system
  • L1 phase
  • Path probability method
  • Phase field method


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