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

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Ternary Fe–Cu–Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing. / Bonny, Giovanni; Pasianot, Roberto C.; Castin, Nicolas; Malerba, Lorenzo; Terentyev, Dmitry (Peer reviewer).

In: Philosophical Magazine, Vol. 89, No. 34-36, 01.12.2009, p. 3531-3546.

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@article{dd8330610ee249af8d4841cd741e97e7,
title = "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 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.",
keywords = "reactor pressure vessel steels, atomistic simulation, Fe-based alloys, interatomic potential, nanoscale precipitates, structural materials",
author = "Giovanni Bonny and Pasianot, {Roberto C.} and Nicolas Castin and Lorenzo Malerba and Dmitry Terentyev",
note = "Score = 10",
year = "2009",
month = "12",
day = "1",
doi = "10.1080/14786430903299824",
language = "English",
volume = "89",
pages = "3531--3546",
journal = "Philosophical Magazine",
issn = "1478-6435",
publisher = "Taylor & Francis (CRC)",
number = "34-36",

}

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TY - JOUR

T1 - Ternary Fe–Cu–Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing

AU - Bonny, Giovanni

AU - Pasianot, Roberto C.

AU - Castin, Nicolas

AU - Malerba, Lorenzo

A2 - Terentyev, Dmitry

N1 - Score = 10

PY - 2009/12/1

Y1 - 2009/12/1

N2 - 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.

AB - 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.

KW - reactor pressure vessel steels

KW - atomistic simulation

KW - Fe-based alloys

KW - interatomic potential

KW - nanoscale precipitates

KW - structural materials

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_101439

UR - http://knowledgecentre.sckcen.be/so2/bibref/6277

U2 - 10.1080/14786430903299824

DO - 10.1080/14786430903299824

M3 - Article

VL - 89

SP - 3531

EP - 3546

JO - Philosophical Magazine

JF - Philosophical Magazine

SN - 1478-6435

IS - 34-36

ER -

ID: 253444