Highly optimized embedded-atom-method potentials for fourteen fcc metals

H. W. Sheng, M. J. Kramer, A. Cadien, T. Fujita, M. W. Chen
2011 Physical Review B  
Highly optimized embedded-atom-method (EAM) potentials have been developed for 14 face-centered cubic (fcc) elements across the periodic table. The potentials were developed by fitting the potential energy surface (PES) of each element derived from high-precision first-principle calculations. The as-derived potential energy surfaces were shifted and scaled to match experimental reference data. In constructing the PES, a variety of properties of the elements were considered, including lattice
more » ... amics, mechanical properties, thermal behavior, energetics of competing crystal structures, defects, deformation paths, liquid structures, and so forth. For each element, the constructed EAM potentials were tested against the experiment data pertaining to thermal expansion, melting, and liquid dynamics via molecular dynamics (MD) computer simulation. The as-developed potentials demonstrate high fidelity and robustness. Owing to their improved accuracy and wide applicability, the potentials are suitable for highquality atomistic computer simulation of practical applications.
doi:10.1103/physrevb.83.134118 fatcat:elhfq6plmvdermepwkqccxh4gu