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Towards the First-Principles Investigation of Ordering Dynamics

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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.

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Periodical:

Materials Science Forum (Volumes 475-479)

Pages:

3075-3080

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.475-479.3075

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Online since:

January 2005

Authors:

Tetsuo Mohri, Munekazu Ohno, Ying Chen

Keywords:

Cluster Expansion Method, Cluster Variation Method, Fe-Pd System, First-Principle Calculations, L10 Ordered Phase, Ordering Dynamics, Phase-Field Method

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© 2005 Trans Tech Publications Ltd. All Rights Reserved

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