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

•Developed a transferable, concentration dependent Mg–Li potential.•The potential is fitted to experimental heat of mixing and other properties.•No other literature potential is known to reproduce the Mg–Li phase diagram.•It also reliably predicts many defect and structural properties of Mg–Li alloys.

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.