A concentration dependent embedded atom method potential for the Mg-Li system

We have developed a thermodynamically and mechanically reliable concentration dependent embedded atom method interatomic potential for the Mg-Li system using first principles and experimental inputs. Pure elemental potentials from first principles theory and heat of mixing from the experiments are the inputs to the cross pair interaction. This simple potential is able to predict various properties of the Mg-Li alloy such as lattice parameter, heat of mixing, stacking fault energy and bulk modulus as a function of composition and temperature, in good agreement with literature data. Most importantly, it can reproduce experimental Mg-Li phase diagram. We demonstrate its transferability for thermal and mechanical behavior studies across entire concentration range in large-scale atomistic simulations. (C) 2013 Elsevier B.V. All rights reserved.