Interatomic potentials for monoatomic metals from experimental data and ab initio calculations

Interatomic potentials for monoatomic metals from experimental data and ab initio calculations

1 FEBRUARY 1999-I | Y. Mishin and D. Farkas, M. J. Mehl and D. A. Papaconstantopoulos
The paper presents an approach to developing accurate and reliable interatomic potentials for monoatomic metals, specifically aluminum (Al) and nickel (Ni), using a combination of experimental data and ab initio calculations. The potentials are based on the embedded-atom method (EAM) but include a rescaling of interatomic distances to improve compatibility between experimental and ab initio data. The optimization process involves alternating fitting and testing steps, ensuring the best accuracy within the limitations of the EAM model. The developed potentials accurately reproduce various properties of Al and Ni, such as elastic constants, phonon-dispersion curves, vacancy formation and migration energies, stacking fault energies, and surface energies. They also predict the relative stability of different crystal structures with coordination numbers ranging from 12 to 4. The potentials are expected to be useful for atomistic simulations of lattice defects, fracture, and surface phenomena in these metals.The paper presents an approach to developing accurate and reliable interatomic potentials for monoatomic metals, specifically aluminum (Al) and nickel (Ni), using a combination of experimental data and ab initio calculations. The potentials are based on the embedded-atom method (EAM) but include a rescaling of interatomic distances to improve compatibility between experimental and ab initio data. The optimization process involves alternating fitting and testing steps, ensuring the best accuracy within the limitations of the EAM model. The developed potentials accurately reproduce various properties of Al and Ni, such as elastic constants, phonon-dispersion curves, vacancy formation and migration energies, stacking fault energies, and surface energies. They also predict the relative stability of different crystal structures with coordination numbers ranging from 12 to 4. The potentials are expected to be useful for atomistic simulations of lattice defects, fracture, and surface phenomena in these metals.
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