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

Abstract

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.

Keywords:

• reactor pressure vessel steels
• atomistic simulation
• Fe-based alloys
• interatomic potential
• nanoscale precipitates
• structural materials

Acknowledgements

This work was performed in the framework of the FP6/PERFECT project, partially supported by the European Commission (EC), under contract FI60-CT-2003-5088-40. It also contributes to the EC-funded FP7/PERFORM60 project, grant agreement 232612. The work was also sponsored by the SECYT-FWO bilateral cooperation agreement, Project FW/07/EXII/002. RCP wishes to acknowledge partial support from CONICET-PIP 5062.