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Habilitation à diriger des recherches

Défauts ponctuels et irradiation dans les oxydes : simulations à l'échelle atomique (HDR)

Abstract : The studies done by Jean-Paul Crocombette between 1996 and 2005 in the Service de Recherches de Métallurgie Physique of the Direction de l'Energie Nucléaire in Saclay are presented in this Habilitation thesis.
These works were part of the material science researches on the ageing, especially under irradiation, of oxides of interest for the nuclear industry. In this context simulation studies at the atomic scale were performed on two elementary components of ageing under irradiation : point defects and displacement cascades ; using two complementary simulation techniques : ab initio electronic structure calculations and empirical potential molecular dynamics.
The first part deals with point defects : self defects (vacancies or interstitials) or hetero-atomic dopants. One first recalls the energetics of such defects in oxides, the specific features of defects calculations and the expected accuracy of these calculations. Then one presents the results obtained on uranium dioxide, oxygen in silver and amorphous silica.
The second part tackles the modelling of displacement cascades created by Α disintegration recoil nuclei in various crystalline matrices for actinide waste disposal. Cascade calculations give access to the amorphization mechanisms under irradiation of these materials. One thus predicts that the amorphization in zircon takes place directly in the tracks whereas in lanthanum zirconate, the amorphization proceeds through the accumulation of point defects.
Finally the prospects of these studies are discussed.
Document type :
Habilitation à diriger des recherches
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Submitted on : Tuesday, January 10, 2006 - 12:00:58 PM
Last modification on : Wednesday, February 3, 2021 - 3:24:02 PM
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  • HAL Id : tel-00011337, version 1



Jean-Paul Crocombette. Défauts ponctuels et irradiation dans les oxydes : simulations à l'échelle atomique (HDR). Physique [physics]. Université de Marne la Vallée, 2005. ⟨tel-00011337⟩



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