Fe-Cu-Ni many-body potential consistent with thermodynamics

Giovanni Bonny; Roberto Pasianot; Nicolas Castin; Lorenzo Malerba; Abderrahim Al Mazouzi

Fe-Cu-Ni many-body potential consistent with thermodynamics

Giovanni Bonny, Roberto Pasianot, Nicolas Castin, Lorenzo Malerba, Abderrahim Al Mazouzi

Research output › peer-review

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. In this work a ternary Fe-Cu-Ni many-body potential consistent with thermodynamics is developed for the first time. Thermal ageing of an Fe-Cu-Ni alloy is simulated using atomistic kinetic Monte Carlo as a validation of the potential.

Original language	English
Title of host publication	Tackling Materials Complexities via Computational Science
Place of Publication	Tallahassee, FL, United States
Pages	619-622
State	Published - 27 Oct 2008
Event	Fourth International Conference on Multiscale Materials Modeling - The Department of Scientific Computing, Florida State University, Tallahassee, Florida Duration: 27 Oct 2008 → 31 Oct 2008

Conference

Conference	Fourth International Conference on Multiscale Materials Modeling
Country/Territory	United States
City	Tallahassee, Florida
Period	2008-10-27 → 2008-10-31

Cite this

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title = "Fe-Cu-Ni 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. In this work a ternary Fe-Cu-Ni many-body potential consistent with thermodynamics is developed for the first time. Thermal ageing of an Fe-Cu-Ni alloy is simulated using atomistic kinetic Monte Carlo as a validation of the potential.",

keywords = "Interatomic potential, RPV steels, kinetic Monte Carlo",

author = "Giovanni Bonny and Roberto Pasianot and Nicolas Castin and Lorenzo Malerba and {Al Mazouzi}, Abderrahim",

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AU - Bonny, Giovanni

AU - Pasianot, Roberto

AU - Castin, Nicolas

AU - Malerba, Lorenzo

A2 - Al Mazouzi, Abderrahim

N1 - Score = 1

PY - 2008/10/27

Y1 - 2008/10/27

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. In this work a ternary Fe-Cu-Ni many-body potential consistent with thermodynamics is developed for the first time. Thermal ageing of an Fe-Cu-Ni alloy is simulated using atomistic kinetic Monte Carlo as a validation of the potential.

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. In this work a ternary Fe-Cu-Ni many-body potential consistent with thermodynamics is developed for the first time. Thermal ageing of an Fe-Cu-Ni alloy is simulated using atomistic kinetic Monte Carlo as a validation of the potential.

KW - Interatomic potential

KW - RPV steels

KW - kinetic Monte Carlo

UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_92006

UR - http://knowledgecentre.sckcen.be/so2/bibref/5226

M3 - In-proceedings paper

SN - 978-0-615-24781-6

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EP - 622

BT - Tackling Materials Complexities via Computational Science

CY - Tallahassee, FL, United States

T2 - Fourth International Conference on Multiscale Materials Modeling

Y2 - 27 October 2008 through 31 October 2008

ER -