From phase equilibria to transformation dynamics

T. Mohri, M. Ohno, Y. Chen

研究成果: Article査読

1 被引用数 (Scopus)

抄録

First principles calculations have been applied in various fields in Materials Science. The authors have been attempting to reproduce a binary phase diagram by combining FLAPW electronic structure total energy calculations with Cluster Variation Method of statistical mechanics. Such a first principles calculation for static equilibrium has been quite successful for a series of Fe-based alloy systems. Recently, main attention is directed towards the extension of the first principles calculation to phase transformation dynamics by incorporating Phase Field Method. A series of preliminary calculations on disorder-L10 ordering in Fe-Pd and -Pt are satisfactory and the evolution process of Anti-Phase Boundaries was reproduced. In the present report, first-principles calculations of phase equilibria and phase transformation are briefly reviewed. Particular focuses are placed on coarse graining operation which authors developed and and time scaling as a remaining problem.

本文言語English
ページ(範囲)21-30
ページ数10
ジャーナルDefect and Diffusion Forum
263
DOI
出版ステータスPublished - 2007
外部発表はい

ASJC Scopus subject areas

  • 放射線
  • 材料科学(全般)
  • 凝縮系物理学

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