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

Publication ,  Journal Article
Mishin, Y; Farkas, D; Mehl, MJ; Papaconstantopoulos, DA
Published in: Physical Review B - Condensed Matter and Materials Physics
January 1, 1999

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. © 1999 The American Physical Society.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 1999

Volume

59

Issue

5

Start / End Page

3393 / 3407

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Mishin, Y., Farkas, D., Mehl, M. J., & Papaconstantopoulos, D. A. (1999). Interatomic potentials for monoatomic metals from experimental data and ab initio calculations. Physical Review B - Condensed Matter and Materials Physics, 59(5), 3393–3407. https://doi.org/10.1103/PhysRevB.59.3393
Mishin, Y., D. Farkas, M. J. Mehl, and D. A. Papaconstantopoulos. “Interatomic potentials for monoatomic metals from experimental data and ab initio calculations.” Physical Review B - Condensed Matter and Materials Physics 59, no. 5 (January 1, 1999): 3393–3407. https://doi.org/10.1103/PhysRevB.59.3393.
Mishin Y, Farkas D, Mehl MJ, Papaconstantopoulos DA. Interatomic potentials for monoatomic metals from experimental data and ab initio calculations. Physical Review B - Condensed Matter and Materials Physics. 1999 Jan 1;59(5):3393–407.
Mishin, Y., et al. “Interatomic potentials for monoatomic metals from experimental data and ab initio calculations.” Physical Review B - Condensed Matter and Materials Physics, vol. 59, no. 5, Jan. 1999, pp. 3393–407. Scopus, doi:10.1103/PhysRevB.59.3393.
Mishin Y, Farkas D, Mehl MJ, Papaconstantopoulos DA. Interatomic potentials for monoatomic metals from experimental data and ab initio calculations. Physical Review B - Condensed Matter and Materials Physics. 1999 Jan 1;59(5):3393–3407.

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 1999

Volume

59

Issue

5

Start / End Page

3393 / 3407

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences