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Cluster dynamics modelling of materials : advantages and limitations.

Alain Barbu 

Centre d'Etudes Nucléaires de Saclay (CEA/SACLAY), no, Gif-sur-Yvette 91191, France

Abstract

In material science, cluster dynamics (CD) is based on kinetic equations describing the formation and evolution of clusters of solute atoms or point defects such as vacancies or self interstitial atoms (SIA). Whatever the efficiency of algorithms, CD that can be seen as a meso-scale modelling, cannot be replaced by Lattice Kinetic Monte Carlo method to address long time aging in many cases. Indeed, it is a very efficient method in term of computational cost. This efficiency is due to a drawback coming from the basic hypothesis of uniform distributions of clusters (a gaz of clusters): the real system is replaced by an effective medium in which all processes occur continuously in time and space. The spatial correlation between clusters is consequently not considered explicitly.
After a short introduction describing the basis of the model and the numerical schemes used to solve the set of ordinary differential equations describing the evolution of the number density of clusters of every size and type, we will give several examples of applications in the field of precipitation and irradiation. The limitations of the model and the conditions of utilisation will be discussed. Unsurprisingly, it will be shown that this method goes in a very satisfactory way when the objects are distributed homogeneously as for annealing of microstructure produced under irradiation or for homogeneous nucleation of precipitate. Conversely, it will be shown that the source term describing the primary damage under irradiation, by nature heterogeneous in space and time, is difficult to introduce especially when displacement cascades are produced.

 

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Presentation: Invited oral at E-MRS Fall Meeting 2006, Symposium H, by Alain Barbu
See On-line Journal of E-MRS Fall Meeting 2006

Submitted: 2006-05-17 07:26
Revised:   2009-06-07 00:44