MISC

査読有り
2005年

First principle calculations of nucleation free energy change for BCCCu precipitates in Fe-Cu system

Solid-Solid Phase Transformations in Inorganic Material 2005, Vol 2
  • Shigeto R. Nishitani
  • ,
  • Atsuto Seko
  • ,
  • Isao Tanaka
  • ,
  • Hirohiko Adachi
  • ,
  • Eiichi F. Fujita

2
開始ページ
669
終了ページ
674
記述言語
英語
掲載種別
出版者・発行元
MINERALS, METALS & MATERIALS SOC

A slight but crucial modification of the droplet model enables the first principles calculations of free energy change of precipitate nucleation. New treatment divides the free energy into cluster energy and entropy terms. The former, including the internal enthalpy change and the interface energy, is accurately calculated by ab initio methods. The latter is simply estimated by the ideal solution model. Model calculations have been performed for bee Cu clusters precipitated in bee Fe matrix, and give reliable predictions of the free energies of small sizes around the critical radius.

リンク情報
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000238838100070&DestApp=WOS_CPL
ID情報
  • Web of Science ID : WOS:000238838100070

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