First-principles study from electronic structure to microstructure

Tetsuo Mori

Research output: Contribution to conferencePaperpeer-review

1 Citation (Scopus)


Recent progress in theoretical calculations of phase stability, phase equilibria and transition dynamics based on the Cluster Variation Method (CVM) are reviewed. By combining CVM with electronic structure total energy calculations for a set of ordered compounds and the application of the Cluster Expansion Method, one is able to perform first-principles calculation of phase diagrams. Calculated L10-disorder transition temperatures for the Fe-Pd and Fe-Pt systems are in excellent agreement with experimental results. For the Fe-Ni system, the calculations predict the stability of a L10 ordered phase although it does not appear in the conventional phase diagram. The introduction of the CVM free energy into Phase Field equations enables one to perform multi-scale calculations covering atomistic and microstructural scales. By performing coarse graining operations, the gradient energy coefficient was derived from an atomistic point of view. The first-principles calculation of the time evolution of Anti Phase Boundary for the Fe-Pd system have been carried out and the results will be discussed. Finally, the CVM has been applied to the study of the crystal-glass (CG) transition. It is shown that the CG transition can be described in a coherent manner with order-disorder transition within the CVM and the Path Probability Method. This constitutes a first step towards the application of the CVM for the study of the CG transition.

Original languageEnglish
Number of pages37
Publication statusPublished - 2005 Dec 1
EventScience of Complex Alloy Phases Symposium - TMS 2005 Annual Meeting - San Francisco, CA, United States
Duration: 2005 Feb 132005 Feb 17


OtherScience of Complex Alloy Phases Symposium - TMS 2005 Annual Meeting
Country/TerritoryUnited States
CitySan Francisco, CA


  • Cluster Expansion Method
  • Cluster Variation Method
  • Continuous displacement Cluster Variation Method
  • Fe-based alloys
  • First-principles calculation
  • Glass transition
  • L1 ordered phase
  • Path Probability Method
  • Phase Field Method

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys


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