論文

2004年6月

First-principles calculation on free energy of precipitate nucleation

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
  • A Seko
  • ,
  • Nishitani, SR
  • ,
  • Tanaka, I
  • ,
  • H Adachi
  • ,
  • EF Fujita

28
2
開始ページ
173
終了ページ
176
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.calphad.2004.07.003
出版者・発行元
PERGAMON-ELSEVIER SCIENCE LTD

A slight modification of the nucleation theory enables reliable calculations of cluster free energies of precipitate nucleation. This method divides the free energy into the cluster energy and entropy terms. The former, consisting of the enthalpy of driving force and the interface energy, is precisely calculated by first-principles calculations. The latter, which is entropy loss from scattered atoms condensing into a cluster, is estimated by the ideal solution model. Model calculations have been performed for an Fe-Cu alloy, Ni added Fe-Cu alloy, and vacancy behavior around Cu clusters. (C) 2004 Elsevier Ltd. All rights reserved.

Web of Science ® 被引用回数 : 32

リンク情報
DOI
https://doi.org/10.1016/j.calphad.2004.07.003
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000225154000010&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/j.calphad.2004.07.003
  • ISSN : 0364-5916
  • Web of Science ID : WOS:000225154000010

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