Paper Title:
Towards the First-Principles Investigation of Ordering Dynamics
  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.

  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, M. Ohno, Y. Chen, "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
$32.00
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