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Towards the first-principles investigation of Ordering Dynamics

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Title: Towards the first-principles investigation of Ordering Dynamics
Authors: Mohri, Tetsuo Browse this author →KAKEN DB
Ohno, Munekazu Browse this author
Chen, Ying Browse this author
Keywords: Phase Field Method
Cluster Variation Method
First-principles calculation
Cluster Expansion method
Ordering dynamics
Fe-Pd system
L10 ordered phase
Issue Date: 2005
Publisher: Trans Tech Publications
Journal Title: PRICM 5: Proceedings of the 5th Pacific Rim International Conference on Advanced Materials and Processing, Pts 1-5
Start Page: 3075
End Page: 3080
Abstract: 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.
Description: Materials Science Forum, Volume 475-479
Rights: the original is available online at
Type: article (author version)
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 毛利 哲夫

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