Helium and point defect accumulation: (ii) kinetic modelling

Maria José Caturla; Christophe J. Ortiz; Chu Chun Fu

doi:10.1016/j.crhy.2007.09.004

Helium and point defect accumulation: (ii) kinetic modelling
[Accumulation d' hélium et de défauts ponctuels : (ii) modélisation cinétique]

Maria José Caturla ¹ ; Christophe J. Ortiz ¹ ; Chu Chun Fu ²

¹ Dept. Física Aplicada, Universidad de Alicante, 03690 Alicante, Spain
² Service de recherches de métallurgie physique, CEA/Saclay, 91191 Gif-sur-Yvette, France

Comptes Rendus. Physique, Materials subjected to fast neutron irradiation, Volume 9 (2008) no. 3-4, pp. 401-408.

Résumé
Abstract

Les questions les plus importantes concernant la modélisation de la diffusion de l'hélium et de la formation de défauts dans le α-Fe sont passées en revue dans cet article. Pendant ces dernières années les calculs ab initio ont apporté une meilleure compréhension de la stabilité des défauts et de leur migration dans le fer pur, ainsi que des valeurs précises de l'énergie de migration de l'hélium et des interactions He-lacune. Ces données ont été utilisées par divers auteurs afin d'étudier l'évolution des défauts sous différentes conditions d'irradiation avec des modèles de type Monte Carlo et cinétique chimique. Dans cet article, nous discutons les principaux résultats obtenus, en particulier ceux sur la désorption de l'hélium. Nous discutons l'influence d'impuretés telles que le carbone ainsi que les plus importants défi pour la modélisation.

The main outstanding issues regarding modeling He diffusion and defect accumulation in α-iron are reviewed. During recent years, first principles calculations have provided a better understanding of defect stability and migration properties in pure α-iron, and accurate values of energetics of He migration and He-vacancy interactions. Such information has been used by several authors to study damage evolution under different irradiation conditions using both kinetic Monte Carlo and rate theory models. In this article a review of the main results is provided, in particular for He desorption. The influence of impurities such as carbon is discussed as well as the main challenges ahead for modeling.

Publié le : 2008-02-08

DOI : 10.1016/j.crhy.2007.09.004

Keywords: Kinetic Monte Carlo calculations, Ab initio calculations, Rate theory, Helium, Iron, Radiation damage, Defects
Mots-clés : Modèles Monte Carlo cinétique, Calculs ab initio, Modèle de diffusion, Hélium, Fer, Défauts d'irradiation, Défauts

Affiliations des auteurs :

Maria José Caturla ¹ ; Christophe J. Ortiz ¹ ; Chu Chun Fu ²

¹ Dept. Física Aplicada, Universidad de Alicante, 03690 Alicante, Spain
² Service de recherches de métallurgie physique, CEA/Saclay, 91191 Gif-sur-Yvette, France

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     author = {Maria Jos\'e Caturla and Christophe J. Ortiz and Chu Chun Fu},
     title = {Helium and point defect accumulation: (ii) kinetic modelling},
     journal = {Comptes Rendus. Physique},
     pages = {401--408},
     publisher = {Elsevier},
     volume = {9},
     number = {3-4},
     year = {2008},
     doi = {10.1016/j.crhy.2007.09.004},
     language = {en},
}

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Maria José Caturla; Christophe J. Ortiz; Chu Chun Fu. Helium and point defect accumulation: (ii) kinetic modelling. Comptes Rendus. Physique, Materials subjected to fast neutron irradiation, Volume 9 (2008) no. 3-4, pp. 401-408. doi : 10.1016/j.crhy.2007.09.004. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2007.09.004/

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