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 | Y. Mishin and D. Farkas, M. J. Mehl and D. A. Papaconstantopoulos
This paper presents a method for developing accurate interatomic potentials for monoatomic metals using both experimental data and ab initio calculations. The approach involves using the embedded-atom method (EAM) framework, with the potential functions parametrized based on a database that includes experimental data and ab initio structural energies. The database is rescaled to improve compatibility between experimental and ab initio data. The potential parameters are optimized through an alternating fitting and testing process, allowing for accurate predictions of structural and thermodynamic properties. The developed potentials for aluminum (Al) and nickel (Ni) accurately reproduce equilibrium properties 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 transferable to various local environments encountered in atomistic simulations of lattice defects. The study demonstrates that combining experimental and ab initio data improves the accuracy and transferability of interatomic potentials. The potentials are validated against experimental data and ab initio calculations, showing good agreement with experimental phonon frequencies and other properties. The results indicate that the developed potentials are reliable for simulating internal defects in Al and Ni, including point defects, planar faults, grain boundaries, and dislocations. The potentials also show good agreement with experimental data for stacking fault energies and surface energies, although some discrepancies remain, particularly for Ni. The potentials are tested against a wide range of structural energies, including those of fcc, hcp, bcc, and other crystal structures. The results show that the potentials accurately predict the structural energies of these materials, with the rms deviation at the testing stage indicating the limits of accuracy achievable within the EAM model. The potentials are also compared with other empirical potentials, showing that they provide more realistic predictions for certain properties, such as stacking fault energies. The study highlights the importance of using a combination of experimental and ab initio data in the development of interatomic potentials. The approach described here provides a robust framework for developing accurate and reliable potentials for monoatomic metals, which can be used in various atomistic simulations. The results demonstrate that the developed potentials are well-suited for simulating a wide range of materials properties and defects in Al and Ni.This paper presents a method for developing accurate interatomic potentials for monoatomic metals using both experimental data and ab initio calculations. The approach involves using the embedded-atom method (EAM) framework, with the potential functions parametrized based on a database that includes experimental data and ab initio structural energies. The database is rescaled to improve compatibility between experimental and ab initio data. The potential parameters are optimized through an alternating fitting and testing process, allowing for accurate predictions of structural and thermodynamic properties. The developed potentials for aluminum (Al) and nickel (Ni) accurately reproduce equilibrium properties 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 transferable to various local environments encountered in atomistic simulations of lattice defects. The study demonstrates that combining experimental and ab initio data improves the accuracy and transferability of interatomic potentials. The potentials are validated against experimental data and ab initio calculations, showing good agreement with experimental phonon frequencies and other properties. The results indicate that the developed potentials are reliable for simulating internal defects in Al and Ni, including point defects, planar faults, grain boundaries, and dislocations. The potentials also show good agreement with experimental data for stacking fault energies and surface energies, although some discrepancies remain, particularly for Ni. The potentials are tested against a wide range of structural energies, including those of fcc, hcp, bcc, and other crystal structures. The results show that the potentials accurately predict the structural energies of these materials, with the rms deviation at the testing stage indicating the limits of accuracy achievable within the EAM model. The potentials are also compared with other empirical potentials, showing that they provide more realistic predictions for certain properties, such as stacking fault energies. The study highlights the importance of using a combination of experimental and ab initio data in the development of interatomic potentials. The approach described here provides a robust framework for developing accurate and reliable potentials for monoatomic metals, which can be used in various atomistic simulations. The results demonstrate that the developed potentials are well-suited for simulating a wide range of materials properties and defects in Al and Ni.
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