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AbstractAbstract
[en] In this work, we have developed a model of point defect (vacancies and interstitials) diffusion whose aim is to simulate by kinetic Monte Carlo (KMC) the formation of solute rich clusters observed experimentally in irradiated FeCuNiMnSi model alloys and in pressure vessel steels. Electronic structure calculations have been used to characterize the interactions between point defects and the different solute atoms. Each of these solute atoms establishes an attractive bond with the vacancy. As for Mn, which is the element which has the weakest bond with the vacancy, it establishes more favourable bonds with interstitials. Binding energies, migration energies as well as other atomic scale properties, determined by ab initio calculations, have led to a parameter set for the KMC code. Firstly, these parameters have been optimised on thermal ageing experiments realised on the FeCu binary alloy and on complex alloys, described in the literature. The vacancy diffusion thermal annealing simulations show that when a vacancy is available, all the solutes migrate and form clusters, in agreement with the observed experimental tendencies. Secondly, to simulate the microstructural evolution under irradiation, we have introduced interstitials in the KMC code. Their presence leads to a more efficient transport of Mn. The first simulations of electron and neutron irradiations show that the model results are globally qualitatively coherent with the experimentally observed tendencies. (author)
Original Title
Simulations numeriques a l'echelle atomique de l'evolution microstructurale sous irradiation d'alliages ferritiques
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Source
Dec 2006; 195 p; 200 refs.; Also available from U.S.T.L. -Service commun de la documentation, Avenue Henri Poincare, BP 30155 Cite scientifique, 59653 - Villeneuve d'Ascq CEDEX (France); These sciences des materiaux
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Report
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Thesis/Dissertation
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