Semi-empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures

Kim, S., Horstemeyer, M., Baskes, M. I., Kim, S., Houze, J., Jelinek, B., Moitra, A., & Liyanage, Laalitha S. I. (2009). Semi-empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures. Journal of Engineering Materials and Technology. 131(4), 041210.

General theory of semi-empirical potential methods including embedded-atom method (EAM) and modified embedded-atom method (MEAM) is reviewed. The procedures to construct these potentials are also reviewed. A multi-objective optimization (MOO) procedure has been developed to construct MEAM potentials with minimal manual fit- ting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple tar- get values that consist of important material properties obtained from experiments and first-principles calculations based on density-functional theory (DFT). The optimized target quantities include elastic constants, cohesive energies, surface energies, vacancy formation energies, and the forces on atoms in a variety of structures. The accuracy of the present potential is assessed by computing several material properties of Mg in- cluding their thermal properties. We found that the new MEAM potential shows a significant improvement over previously published potentials, especially for the atomic forces and melting temperature calculations.