Journal
PHYSICAL REVIEW LETTERS
Volume 95, Issue 7, Pages -Publisher
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.95.075702
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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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