作者
Emmanuel Clouet, Maylise Nastar, Christophe Sigli
发表日期
2004/2/19
期刊
Physical Review B
卷号
69
期号
6
页码范围
064109
出版商
American Physical Society
简介
Zr and Sc precipitate in aluminum alloys to form the compounds Al 3 Zr and Al 3 Sc which for low supersaturations of the solid solution have the L 1 2 structure. The aim of the present study is to model at an atomic scale this kinetics of precipitation and to build a mesoscopic model based on classical nucleation theory so as to extend the field of supersaturations and annealing times that can be simulated. We use some ab initio calculations and experimental data to fit an Ising model describing thermodynamics of the Al-Zr and Al-Sc systems. Kinetic behavior is described by means of an atom-vacancy exchange mechanism. This allows us to simulate with a kinetic Monte Carlo algorithm kinetics of precipitation of Al 3 Zr and Al 3 Sc. These kinetics are then used to test the classical nucleation theory. In this purpose, we deduce from our atomic model an isotropic interface free energy which is consistent with the one …
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