Ternary Fe-Cu-Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing

Giovanni Bonny (1) , Roberto C Pasianot (2) , Nicolas Castin (3) , Lorenzo Malerba (3)

1 Nuclear Materials Science Institute
2 Materials Department
3 Nuclear Materials Science Institute

In recent years the development of atomistic models dealing with microstructure evolution and subsequent mechanical property change in reactor pressure vessel steels, has been recognised as an important complement to experiments. In this framework, a literature study has shown the necessity of many-body interatomic potentials for multi-component alloys. In this paper we develop a ternary many-body Fe-Cu-Ni potential for this purpose. As a first validation, we used it to perform a simulated thermal annealing study of the Fe-Cu and Fe-Cu-Ni alloys. Good qualitative agreement with experiments is found, although fully quantitative comparison proved impossible, due to limitations in the used simulation techniques. These limitations are also briefly discussed here.

Mots clés: Physical Sciences

Giovanni Bonny, Roberto C Pasianot, Nicolas Castin, Lorenzo Malerba. Ternary Fe-Cu-Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing. Philosophical Magazine, 2009, 89 (34-36), pp.3531-3546. ⟨10.1080/14786430903299824⟩. ⟨hal-00541687⟩