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
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- 巻
- 2
- 号
- 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
- ID情報
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- Web of Science ID : WOS:000238838100070