Abstract
In computational materials science, many atomistic methods hinge on an
interatomic potential to describe material properties. In alloys, besides a
proper description of problem-specific properties, a reasonable reproduction
of the experimental phase diagram by the potential is essential. In this
framework, two complementary methods were developed to fit interatomic
potentials to the thermodynamic properties of an alloy. The first method
involves the zero Kelvin phase diagram and makes use of the concept of the
configuration polyhedron. The second method involves phase boundaries
at finite temperature and is based on the cluster variation method. As an
example for both techniques, they are applied to the Fe–Cu, Fe–Ni and
Cu–Ni systems. The resulting potentials are compared to those found in the
literature and are found to reproduce the experimental phase diagram more
consistently than the latter.
Details
Original language | English |
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Pages (from-to) | 3451-3464 |
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Journal | Philosophical Magazine |
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Volume | 89 |
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Issue number | 34-36 |
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DOIs | |
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Publication status | Published - 1 Dec 2009 |
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