First-principles calculation on free energy of precipitate nucleation

被引：44
作者：
Seko, A [1 ]
Nishitani, SR
Tanaka, I
Adachi, H
Fujita, EF
机构：
[1] Kyoto Univ, Dept Mat Sci & Engn, Kyoto, Japan
[2] Kwansei Gakuin Univ, Dept Informat, Nishinomiya, Hyogo, Japan
[3] Osaka Univ, Suita, Osaka 565, Japan
来源：
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2004年 / 28卷 / 02期
关键词：
first-principles calculation; nucleation; Fe-Cu; Ni addition; vacancy;
D O I：
10.1016/j.calphad.2004.07.003
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
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.
引用
收藏
页码：173 / 176
页数：4
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