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We have developed a multi-objective optimization (MOO) procedure to constructmodified-embedded-atom-method (MEAM) potentials with minimal manual fitting.This procedure has been applied successfully to develop a new MEAM potentialfor magnesium. The MOO procedure is designed to optimally reproduce multipletarget values that consist of important materials properties obtained fromexperiments and first-principles calculations based on density-functionaltheory (DFT). The optimized target quantities include elastic constants,cohesive energies, surface energies, vacancy formation energies, and the forceson atoms in a variety of structures. The accuracy of the new potential isassessed by computing several material properties of Mg and comparing them withthose obtained from other potentials previously published. We found that thepresent MEAM potential yields a significantly better overall agreement with DFTcalculations and experiments.

A multi-objective optimization procedure to develop modified-embedded-atom-method potentials: an application to magnesium