Papers by Author: Alain Barbu

Abstract: Carbon atoms are always present in Fe-based materials, either as impurities even in high purity samples or as an intrinsic constituent in steels. Density Functional Theory calculations have been performed to study the interaction between C atoms and vacancies (V) in α-Fe. We find that the formation of VCn complexes is energetically favourable for n ≤ 3, with VC2 being the most stable one. The energy gain corresponding to the clustering reaction VCn-1 + C → VCn depends mainly on the strength of C-C covalent bonds. The vacancy diffusivity is shown to be significantly modified by the formation of vacancy-carbon complexes, exhibiting non-Arrhenius behaviour. Effective vacancy diffusion coefficients in α-Fe are calculated as a function of temperature and carbon content using a simplified thermodynamic model. The results are discussed in detail in the limiting case of excess of C with respect to vacancies.

Abstract: The aim of this paper is to give a short review on cluster dynamics modeling in the field of atoms and point defects clustering in materials. It is shown that this method, due to its low computer cost, can handle long term evolution that cannot, in many cases, be obtained by Lattice Kinetic Monte Carlo methods. Indeed, such a possibility is achieved thanks to an important drawback that is the loss of space correlations of the elements of the microstructures. Some examples, in the field of precipitation and irradiation of metallic materials are given. The limitations and difficulties of this method are also discussed. Unsurprisingly, it is shown that it goes in a very satisfactory way when the objects are distributed homogeneously. Conversely, the source term describing the primary damage under irradiation, by nature heterogeneous in space and time, is tricky to introduce especially when displacement cascades are produced.

Abstract: Irradiation of metals leads to the formation of point-defects (vacancies and selfinterstitials) that usually agglomerate in the form of dislocation loops. Due to the elastic interaction between SIA (self-interstitial atoms) and dislocations, the loops absorb in most cases more SIA than vacancies. That is why the loops observed by transmission electron microscopy are almost always interstitial in nature. Nevertheless, vacancy loops have been observed in zirconium following electron or neutron irradiation (see for example [1]). Some authors proposed that this unexpected behavior could be accounted for by SIA diffusion anisotropy [2]. Following the approach proposed by Woo [2], the cluster dynamics model presented in [3] that describes point defect agglomeration was extended to the case where SIA diffusion is anisotropic. The model was then applied to the loop microstructure evolution of a zirconium thin foil irradiated with electrons in a high-voltage microscope. The main result is that, due to anisotropic SIA diffusion, the crystallographic orientation of the foil has considerable influence on the nature (vacancy or interstitial) of the loops that form during irradiation.

Abstract: In this conference we try to give a survey of the main characteristics of aging of oxides under irradiation in the perspective of the recent developments of the ab-initio modeling capabilities. After a brief recall of the relevant radiation – matter interactions, we present the main aspects of materials aging under irradiation, I) defect creation either elastically or inelastically, ii) microstructure evolution due to defect elimination, iii) radiation enhanced diffusion, iv) phase changes under irradiation.