× Updated! Potentials that share interactions are now listed as related models.


Citation: Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos (1999), "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations", Physical Review B, 59(5), 3393-3407. DOI: 10.1103/physrevb.59.3393.
Abstract: We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and ab initio data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the ab initio structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects.

EAM tabulated functions (1999--Mishin-Y--Al--table--ipr1)
Notes: These files were provided by Yuri Mishin.
F(ρ): F_al.plt
ρ(r): fal.plt
φ(r): pal_m.plt

LAMMPS pair_style eam/alloy (1999--Mishin-Y--Al--LAMMPS--ipr1)
See Computed Properties
Notes: This conversion was produced by Chandler Becker on 30 December 2008 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Al99_releaseNotes_1.pdf. If you use this setfl file, please credit the website in addition to the original reference.
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1999--Mishin-Y--Al--LAMMPS--ipr1.
Date Created: October 5, 2010 | Last updated: June 09, 2022