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Embedded atom method potential for studying mechanical properties of binary Cu–Au alloys

: Gola, A.; Pastewka, L.


Modelling and simulation in materials science and engineering 26 (2018), Art.055006, 16 S.
ISSN: 0965-0393 (print)
ISSN: 1361-651X (online)
Deutsche Forschungsgemeinschaft DFG
PA 2023/2
Fraunhofer IWM ()

We present an embedded atom method (EAM) potential for the binary Cu–Au system. The unary phases are described by two well-tested unary EAM potentials for Cu and Au. We fitted the interaction between Cu and Au to experimental properties of the binary intermetallic phases Cu3Au, CuAu and CuAu3. Particular attention has been paid to reproducing stacking fault energies in order to obtain a potential suitable for studying deformation in this binary system. The resulting energies, lattice constant, elastic properties and melting points are in good agreement with available experimental data. We use nested sampling to show that our potential reproduces the phase boundaries between intermetallic phases and the disordered face-centered cubic solid solution. We benchmark our potential against four popular Cu–Au EAM parameterizations and density-functional theory calculations.