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

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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 multicomponent 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.


Original languageEnglish
Pages (from-to)3531-3546
JournalPhilosophical Magazine
Issue number34-36
Publication statusPublished - 1 Dec 2009


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

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