期刊
出版社
ASME
DOI: 10.1115/1.3183784
关键词
-
资金
- U.S. Department of Energy [DE-AC05-00OR22725, 4000054701]
- Center for Advanced Vehicular Systems (CAVS) at Mississippi State University
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 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. [DOI: 10.1115/1.3183784]
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