General theory of semi-empirical potential methods including embedded-atom method 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 fitting. This procedure has been applied successfully to develop a new MEAM potential for magnesium. The MOO procedure is designed to optimally reproduce multiple target values that consist of important material properties obtained from experiments and first-principle calculations based on density-functional theory. 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 including 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.
Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures
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Kim, S., Horstemeyer, M. F., Baskes, M. I., Rais-Rohani, M., Kim, S., Jelinek, B., Houze, J., Moitra, A., and Liyanage, L. (September 1, 2009). "Semi-Empirical Potential Methods for Atomistic Simulations of Metals and Their Construction Procedures." ASME. J. Eng. Mater. Technol. October 2009; 131(4): 041210. https://doi.org/10.1115/1.3183784
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