Iron-Copper-Nickel Many-Body Potential Consistent with Thermodynamics

Research output: Contribution to report/book/conference proceedingsIn-proceedings paper

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Iron-Copper-Nickel Many-Body Potential Consistent with Thermodynamics. / Bonny, Giovanni; Pasianot, Roberto; Castin, Nicolas; Terentyev, Dmitry; Malerba, Lorenzo; Al Mazouzi, Abderrahim (Peer reviewer).

Poceedings of the 17th International Conference on Nuclear Engineering. New York, NY, United States, 2009.

Research output: Contribution to report/book/conference proceedingsIn-proceedings paper

Harvard

Bonny, G, Pasianot, R, Castin, N, Terentyev, D, Malerba, L & Al Mazouzi, A 2009, Iron-Copper-Nickel Many-Body Potential Consistent with Thermodynamics. in Poceedings of the 17th International Conference on Nuclear Engineering. New York, NY, United States, ICONE 2009 - 17th International Conference on Nuclear Engineering, Brussels, Belgium, 2009-07-12.

APA

Bonny, G., Pasianot, R., Castin, N., Terentyev, D., Malerba, L., & Al Mazouzi, A. (2009). Iron-Copper-Nickel Many-Body Potential Consistent with Thermodynamics. In Poceedings of the 17th International Conference on Nuclear Engineering New York, NY, United States.

Vancouver

Bonny G, Pasianot R, Castin N, Terentyev D, Malerba L, Al Mazouzi A. Iron-Copper-Nickel Many-Body Potential Consistent with Thermodynamics. In Poceedings of the 17th International Conference on Nuclear Engineering. New York, NY, United States. 2009

Author

Bonny, Giovanni ; Pasianot, Roberto ; Castin, Nicolas ; Terentyev, Dmitry ; Malerba, Lorenzo ; Al Mazouzi, Abderrahim. / Iron-Copper-Nickel Many-Body Potential Consistent with Thermodynamics. Poceedings of the 17th International Conference on Nuclear Engineering. New York, NY, United States, 2009.

Bibtex - Download

@inproceedings{57c42151f3e84550bc1ef3d0e1f8efa7,
title = "Iron-Copper-Nickel Many-Body Potential Consistent with Thermodynamics",
abstract = "The Fe-Cu-Ni ternary alloy is of interest for nuclear applications because Cu and Ni are considered to have major effects on the embrittlement under irradiation of reactor pressure vessel steels. To improve our understanding on this phenomenon, large scale atomistic simulations in this model alloy are desirable. For this purpose we develop a ternary Fe- Cu-Ni many-body potential consistent with thermodynamics is developed for the first time. The potential was validated using molecular static and atomistic kinetic Monte Carlo simulations and a qualitative agreement with experiments was established. In particular, Cu precipitates were found to be enriched by Ni on the precipitate surface. Also, the effects diluting the Fe-Cu alloy by Ni on mean precipitate size and density showed similar trends as observed in experiments; i.e. no effect of Ni on the mean precipitate size and an increase in the maximum precipitate density due to the addition of Ni. In absolute terms, agreement with experiment is poor due to the limited box size used in the simulations, as correspondingly discussed.",
keywords = "Interatomic Potential, Atomistic Modelling, RPV steels, Fe-Cu-Ni Model Alloy",
author = "Giovanni Bonny and Roberto Pasianot and Nicolas Castin and Dmitry Terentyev and Lorenzo Malerba and {Al Mazouzi}, Abderrahim",
note = "Score = 3",
year = "2009",
month = "7",
day = "12",
language = "English",
isbn = "978-0-7918-3852-5",
booktitle = "Poceedings of the 17th International Conference on Nuclear Engineering",

}

RIS - Download

TY - GEN

T1 - Iron-Copper-Nickel Many-Body Potential Consistent with Thermodynamics

AU - Bonny, Giovanni

AU - Pasianot, Roberto

AU - Castin, Nicolas

AU - Terentyev, Dmitry

AU - Malerba, Lorenzo

A2 - Al Mazouzi, Abderrahim

N1 - Score = 3

PY - 2009/7/12

Y1 - 2009/7/12

N2 - The Fe-Cu-Ni ternary alloy is of interest for nuclear applications because Cu and Ni are considered to have major effects on the embrittlement under irradiation of reactor pressure vessel steels. To improve our understanding on this phenomenon, large scale atomistic simulations in this model alloy are desirable. For this purpose we develop a ternary Fe- Cu-Ni many-body potential consistent with thermodynamics is developed for the first time. The potential was validated using molecular static and atomistic kinetic Monte Carlo simulations and a qualitative agreement with experiments was established. In particular, Cu precipitates were found to be enriched by Ni on the precipitate surface. Also, the effects diluting the Fe-Cu alloy by Ni on mean precipitate size and density showed similar trends as observed in experiments; i.e. no effect of Ni on the mean precipitate size and an increase in the maximum precipitate density due to the addition of Ni. In absolute terms, agreement with experiment is poor due to the limited box size used in the simulations, as correspondingly discussed.

AB - The Fe-Cu-Ni ternary alloy is of interest for nuclear applications because Cu and Ni are considered to have major effects on the embrittlement under irradiation of reactor pressure vessel steels. To improve our understanding on this phenomenon, large scale atomistic simulations in this model alloy are desirable. For this purpose we develop a ternary Fe- Cu-Ni many-body potential consistent with thermodynamics is developed for the first time. The potential was validated using molecular static and atomistic kinetic Monte Carlo simulations and a qualitative agreement with experiments was established. In particular, Cu precipitates were found to be enriched by Ni on the precipitate surface. Also, the effects diluting the Fe-Cu alloy by Ni on mean precipitate size and density showed similar trends as observed in experiments; i.e. no effect of Ni on the mean precipitate size and an increase in the maximum precipitate density due to the addition of Ni. In absolute terms, agreement with experiment is poor due to the limited box size used in the simulations, as correspondingly discussed.

KW - Interatomic Potential

KW - Atomistic Modelling

KW - RPV steels

KW - Fe-Cu-Ni Model Alloy

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_101848

UR - http://knowledgecentre.sckcen.be/so2/bibref/6367

M3 - In-proceedings paper

SN - 978-0-7918-3852-5

BT - Poceedings of the 17th International Conference on Nuclear Engineering

CY - New York, NY, United States

ER -

ID: 122650