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Home   /   Post Doctorat   /   Cluster dynamic simulations of materials under irradiation

Cluster dynamic simulations of materials under irradiation

Engineering sciences Materials and applications Mathematics - Numerical analysis - Simulation


Alloys used in nuclear applications are subjected to neutron irradiation, which introduces large amounts of vacancy and interstitial defects. Over time, these defects migrate, recombine and agglomerate with minor alloying elements to form small clusters. This affects the mechanical properties of ferritic steels and weakens them. In this context, the microstuctural evolution is to be simulated using the rate equation cluster dynamic method. However, this approach becomes ineffecient when several minor alloying elements need being taken into account. The difficulty comes from the huge number of cluster variables to describe. The project aims at optimizing the code efficiency on a distributed parallel architecture by implementing parallelized vector and matrix functions from SUNDIALS library. This library is used to integrate the ordinary differential equation describing the reactions between clusters. Another aspect of the work is more theoretical and involves reformulating the non-linear root-finding problem by taking advantage of the reversibility of most chemical reactions. This property should facilitates the implementation of direct and gradients iterative sparse solvers for symmetric definite positive matrices, such as the multi-frontal Cholesky factorization and the conjugate gradient methods, respectively. One avenue of research will consists of combining direct and iterative solvers, using the former as a preconditioner of the latter.


Département des Matériaux pour le Nucléaire
Service de Recherches Métallurgiques Physiques
Service de Recherches de Métallurgie Physique
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