First-principles study from electronic structure to microstructure

Tetsuo Mori

研究成果: Paper査読

1 被引用数 (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.

出版ステータスPublished - 2005 12月 1
イベントScience of Complex Alloy Phases Symposium - TMS 2005 Annual Meeting - San Francisco, CA, United States
継続期間: 2005 2月 132005 2月 17


OtherScience of Complex Alloy Phases Symposium - TMS 2005 Annual Meeting
国/地域United States
CitySan Francisco, CA

ASJC Scopus subject areas

  • 凝縮系物理学
  • 材料力学
  • 金属および合金


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