Emmanuel Clouet

Nucleation ofAl3ZrandAl3Scin aluminum alloys: From kinetic Monte Carlo simulations to classical theory

Zr and Sc precipitate in aluminum alloys to form the compounds

Point defect modeling in materials: Couplingab initioand elasticity approaches

{\mathrm{Al}}_{3}\mathrm{Zr}

First-principles study of the solubility of Zr in Al

and

The vacancy–edge dislocation interaction in fcc metals: A comparison between atomic simulations and elasticity theory

{\mathrm{Al}}_{3}\mathrm{Sc}

Vacancy clustering in zirconium: An atomic-scale study

which for low supersaturations of the solid solution have the

Screw dislocation in zirconium: an ab initio study

{L1}_{2}

Plastic anisotropy and dislocation trajectory in BCC metals.

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

Dislocation core field.II. Screw dislocation in iron

{\mathrm{Al}}_{3}\mathrm{Zr}

Dislocation core field. I. Modeling in anisotropic linear elasticity theory

and

First order pyramidal slip of 1/3 screw dislocations in zirconium

{\mathrm{Al}}_{3}\mathrm{Sc}.