Towards the First-Principles Investigation of Ordering Dynamics

Abstract:

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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.

Info:

Periodical:

Materials Science Forum (Volumes 475-479)

Main Theme:

Edited by:

Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie

Pages:

3075-3080

DOI:

10.4028/www.scientific.net/MSF.475-479.3075

Citation:

T. Mohri et al., "Towards the First-Principles Investigation of Ordering Dynamics", Materials Science Forum, Vols. 475-479, pp. 3075-3080, 2005

Online since:

January 2005

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Price:

$35.00

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