Atomistic Simulations of Copper Precipitation and Radiation Induced Segregation in α-Iron

Frederic Soisson; Chu Chun Fu

doi:10.4028/www.scientific.net/SSP.139.107

Paper Titles

Molecular Dynamics Simulation of Nanocrystalline Tantalum under Uniaxial Tension
p.83

Diffusion Mechanisms near Tilt Grain Boundaries in Ni₃Al Intermetallide
p.89

Phase-Transformation Wave Dynamics in LiFePO₄
p.95

Molecular-Dynamics Analysis of the Structural Properties of Silica during Cooling
p.101

Atomistic Simulations of Copper Precipitation and Radiation Induced Segregation in α-Iron
p.107

Ab-Initio Calculation for the Study of Nano Scale Silicon Based Device Structure
p.113

Modelling of Elastic Modulus and Molecular Structure Interrelationship of an Oriented Crystalline Polymer
p.119

Reaction Rate as an Effective Tool for Analysis of Chemical Diffusion in Solids
p.123

Simulation of the Columnar-to-Equiaxed Transition in Alloy Solidification - The Effect of Nucleation Undercooling, Density of Nuclei in Bulk Liquid and Alloy Solidification Range on the Transition
p.129

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Atomistic Simulations of Copper Precipitation and Radiation Induced Segregation in α-Iron

Abstract:

We present Monte Carlo simulations of the first stages of the coherent precipitation of Cu in α-Fe during thermal ageing and under irradiation. The simulations are based on a diffusion model by vacancy and self-interstitial jumps, the parameters of which are fitted on ab initio calculations. The simulations of precipitation kinetics during thermal ageing are compared with experimental ones. They reveal that precipitates containing up to several tens of atoms can be much more mobile than individual copper atoms, due to the trapping of vacancies in Cu. Monte Carlo simulations are also used to analyze the coupling between fluxes of point defects and Cu which occurs under irradiation and the possible resulting radiation induced segregation phenomena.