title: Classical many-body potential for concentrated alloys and the inversion of order in iron-chromium alloys.
abstract: 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.
authors.affiliation: Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, California 94551, USA. caro2@llnl.gov
authors.forename: A
authors.initials: A
authors.lastname: Caro
authors.forename: D A
authors.initials: DA
authors.lastname: Crowson
authors.forename: M
authors.initials: M
authors.lastname: Caro