Research output: Contribution to journal › Article
Fe-Ni many-body potential for metallurgical applications. / Bonny, Giovanni; Pasianot, Roberto; Malerba, Lorenzo; Al Mazouzi, Abderrahim (Peer reviewer).
In: Modelling and Simulation in Materials Science and Engineering, Vol. 17, No. 2, 21.01.2009, p. 025010-025010.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Fe-Ni many-body potential for metallurgical applications
AU - Bonny, Giovanni
AU - Pasianot, Roberto
AU - Malerba, Lorenzo
A2 - Al Mazouzi, Abderrahim
N1 - Score = 10
PY - 2009/1/21
Y1 - 2009/1/21
N2 - A many-body interatomic potential for the Fe–Ni system is fitted, capable of describing both the ferritic and austenitic phase. The Fe–Ni system exhibits two stable ordered intermetallic phases, namely, L10 FeNi and L12 FeNi3, that are key issues to be tackled when creating a Fe–Ni potential consistent with thermodynamics. A procedure, based on a rigid lattice Ising model and the theory of correlation functions space, is developed to address all the intermetallics that are possible ground states of the system. While controlling the ground states of the system, the mixing enthalpy and defect properties were fitted. Both bcc and fcc defect properties are compared with density functional theory calculations and other potentials found in the literature. Finally, the potential is thermodynamically validated by constructing the alloy phase diagram. It is shown that the experimental phase diagram is reproduced reasonably well and that our potential gives a globally improved description of the Fe–Ni system in the whole concentration range with respect to the potentials found in the literature.
AB - A many-body interatomic potential for the Fe–Ni system is fitted, capable of describing both the ferritic and austenitic phase. The Fe–Ni system exhibits two stable ordered intermetallic phases, namely, L10 FeNi and L12 FeNi3, that are key issues to be tackled when creating a Fe–Ni potential consistent with thermodynamics. A procedure, based on a rigid lattice Ising model and the theory of correlation functions space, is developed to address all the intermetallics that are possible ground states of the system. While controlling the ground states of the system, the mixing enthalpy and defect properties were fitted. Both bcc and fcc defect properties are compared with density functional theory calculations and other potentials found in the literature. Finally, the potential is thermodynamically validated by constructing the alloy phase diagram. It is shown that the experimental phase diagram is reproduced reasonably well and that our potential gives a globally improved description of the Fe–Ni system in the whole concentration range with respect to the potentials found in the literature.
KW - Interatomic potential
KW - atomistic simulations
KW - reacter pressure vessel steels
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_94003
UR - http://knowledgecentre.sckcen.be/so2/bibref/5471
U2 - 10.1088/0965-0393/17/2/025010
DO - 10.1088/0965-0393/17/2/025010
M3 - Article
VL - 17
SP - 25010
EP - 25010
JO - Modelling and Simulation in Materials Science and Engineering
JF - Modelling and Simulation in Materials Science and Engineering
SN - 0965-0393
IS - 2
ER -
ID: 298951