Classical many-body potential for concentrated alloys and the inversion of order in iron-chromium alloys.
Atomistic simulations of alloys at the empirical level face the challenge of correctly modeling basic thermodynamic properties. In this Letter we propose a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to correctly predict the order vs segregation tendency in this alloy, as observed experimentally and calculated with ab initio techniques, providing in this way a potential suitable for radiation damage studies.
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Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, California 94551, USA. caro2@llnl.gov
Crowson
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