Abstract
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.
Details
Original language | English |
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Pages (from-to) | 025010-025010 |
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Journal | Modelling and Simulation in Materials Science and Engineering |
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Volume | 17 |
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Issue number | 2 |
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DOIs | |
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Publication status | Published - 21 Jan 2009 |
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