Abstract
A detailed analysis of the embedded atom method and Finnis–Sinclair formalisms
is performed, showing their limitations to fit concentration dependent properties
of alloys. Two empirical extensions of the former methods, so-called two-band
model and concentration dependent model, are analysed in depth, and their
heuristic equivalence is shown. An algorithm is proposed for the two-band model,
capable of fitting concentration dependent properties of the alloy, such as mixing
enthalpy and bulk modulus. The algorithm is then applied to the Fe-Cr system,
deriving two interatomic potentials that closely reproduce Fe-Cr’s complex
mixing enthalpy.
Details
Original language | English |
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Pages (from-to) | 711-725 |
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Journal | Philosophical Magazine |
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Volume | 89 |
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Issue number | 8 |
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DOIs | |
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Publication status | Published - 11 Mar 2009 |
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