Towards the first-principles investigation of ordering dynamics

Tetsuo Mohri, Munekazu Ohno, Ying Chen

Research output: Contribution to journalConference articlepeer-review

9 Citations (Scopus)


Phase Field Method (PFM) is hybridized with Cluster Variation Method (CVM) to investigate the ordering dynamics of L10-disorder transition at atomistic and microstructural scales simultaneously. For this, coarse graining operation is attempted on the inhomogeneous free energy functional of CVM. The resultant gradient energy coefficient is found out to be dependent on temperature and order parameters, which is in marked contrast to a conventional PFM formalism. Electronic structure total energy calculations for Fe-Pd system are incorporated to the hybridized scheme and the first principles calculation of microstructural evolution process is attempted.

Original languageEnglish
Pages (from-to)3075-3080
Number of pages6
JournalMaterials Science Forum
Issue numberIV
Publication statusPublished - 2005
EventPRICM 5: The Fifth Pacific Rim International Conference on Advanced Materials and Processing - Beijing, China
Duration: 2004 Nov 22004 Nov 5


  • Cluster Expansion method
  • Cluster Variation Method
  • Fe-Pd system
  • First-principles calculation
  • L1 ordered phase
  • Ordering dynamics
  • Phase Field Method


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