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Journal Articles Computational Materials Science Year : 2018

On the transfer of cascades from primary damage codes to rate equation cluster dynamics and its relation to experiments

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Abstract

Transferring displacement cascades from primary damage codes to rate equation cluster dynamics (RECD) is not straightforward, due to the inability of RECD to treat spatial correlations explicitly. A method, called ''sphere homogenization kinetic Monte Carlo" (SHKMC), has been proposed to produce a effective source term from a cascade database. This paper reviews the method and a few applications. SHKMC is based on a modified kinetic Monte Carlo algorithm to keep track of the homogenization process of defects within cascades. The crucial parameter is the homogenization distance, which is not an intrinsic parameter of cascades but which is given by RECD simulations. SHKMC leads to a time-varying source term, even under constant irradiation flux. RECD with such a source term is able to reproduce reference kinetic Monte Carlo calculations of microstructure evolution under cascade conditions. It is also possible to provide a spatially-dependent source term for the simulation of ion irradiations. As an example, irradiation of iron with 10 MeV Fe ions is discussed. Analysis of the source term shows that the fraction of mono-defects is close to the fraction of freely-migrating defects determined experimentally and that it significantly varies with depth.
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cea-02428745 , version 1 (06-01-2020)

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T. Jourdan, J.-P. Crocombette. On the transfer of cascades from primary damage codes to rate equation cluster dynamics and its relation to experiments. Computational Materials Science, 2018, 145, pp.235-243. ⟨10.1016/j.commatsci.2018.01.009⟩. ⟨cea-02428745⟩
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