L. Malerba

Hardening due to dislocation loop damage in RPV model alloys: role of Mn segregation

D. Terentyev, X. He, G. Bonny, A. Bakaev, E. Zhurkin, L. Malerba
Journal of Nuclear Materials
457, 173–181
2015
A1

Abstract 

The exact nature of the radiation defects causing hardening in reactor vessel pressure steels at high doses is not yet clearly determined. While generally it is attributed to solute-rich clusters (precipitates) and point defects clusters (matrix damage), recent fine-scale experiments and atomistic simulations suggest that solute rich clusters, mainly containing Mn, Ni and Cu, might be the result of the segregation of these elements to small dislocation loops (heterogeneous nucleation), so that the distinction between precipitates and matrix damage becomes blurred. Here, we perform an atomistic study to investigate the interaction of a0/2〈1 1 1〉 dislocation loops with moving dislocations and specifically address the effect of solute segregation on the loop’s strength and interaction mechanism, focusing in particular on Mn, alone or with other crucial solute elements such as Cu and Ni. It is found that the enrichment of Mn in the core of dislocation loops causes significant increase of the unpinning stress, especially for small, invisible ones. At the same time, the solute segregation at the dislocation loops enhances their resistance against absorption by moving dislocations.

On the thermal stability of late blooming phases in reactor pressure vessel steels: An atomistic study

G. Bonny, D. Terentyev, A. Bakaev, E. Zhurkin, M. Hou, L. Malerba
Journal of Nuclear Materials
442 (1-3), 282–291
2013
A1

Abstract 

Radiation-induced embrittlement of bainitic steels is the lifetime limiting factor of reactor pressure vessels in existing nuclear light water reactors. The primary mechanism of embrittlement is the obstruction of dislocation motion produced by nanometric defect structures that develop in the bulk of the material due to irradiation. In view of improving the predictive capability of existing models it is necessary to understand better the mechanisms leading to the formation of these defects, amongst which the so-called “late blooming phases”. In this work we study the stability of the latter by means of density functional theory (DFT) calculations and Monte Carlo simulations based on a here developed quaternary FeCuNiMn interatomic potential. The potential is based on extensive DFT and experimental data. The reference DFT data on solute–solute interaction reveal that, while Mn–Ni pairs and triplets are unstable, larger clusters are kept together by attractive binding energy. The NiMnCu synergy is found to increase the temperature range of stability of solute atom precipitates in Fe significantly as compared to binary FeNi and FeMn alloys. This allows for thermodynamically stable phases close to reactor temperature, the range of stability being, however, very sensitive to composition.

Early stages of α-α′ phase separation in Fe-Cr alloys: An atomistic study

G. Bonny, D. Terentyev, L. Malerba, D. Van Neck
Physical Review B
79 (10), 104207
2009
A1

Abstract 

The thermal aging of Fe-Cr alloys was simulated using atomistic kinetic Monte Carlo techniques. The study was performed varying the Cr content in the range of 12–18 at. % Cr and at temperatures within the miscibility gap, where α-α′ phase separation occurs. The evolution of the phase-separation process was characterized in terms of precipitate shape, composition, density, and mean size. The results offer a description of α-α′ phase separation in its early stage, which is hardly accessible to experiments and of key importance in understanding the change in mechanical properties of Fe-Cr alloys under thermal aging. The critical size for a stable precipitate was estimated from the simulation data in the framework of Gibbs's homogeneous nucleation theory. The obtained results are compared, whenever possible, with available experimental data and the reliability, as well as the shortcomings, of the applied method is discussed accordingly. Despite strong oversimplifications, the used model shows good agreement with experimental data.

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