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Embedded-atom-method interatomic potentials from lattice inversion.

Xiao-Jian Yuan1, Nan-Xian Chen, Jiang Shen

  • 1Institute for Applied Physics, University of Science and Technology Beijing, Beijing, People's Republic of China. xjyuan10@foxmail.com

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 16, 2011
PubMed
Summary

This study presents a reliable method for creating embedded-atom-method (EAM) interatomic potentials for metals. The new EAM potentials accurately predict material properties, aligning with experimental data and first-principles calculations.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • Developing accurate interatomic potentials is crucial for atomistic simulations of materials.
  • Existing embedded-atom-method (EAM) potentials have limitations due to arbitrary choices in function determination.
  • First-principles calculations offer a robust foundation for deriving reliable interatomic potentials.

Purpose of the Study:

  • To develop a physically reliable procedure for constructing EAM interatomic potentials.
  • To eliminate arbitrary choices in EAM potential development by integrating first-principles calculations.
  • To construct new EAM potentials for Cu, Fe, and Ti and validate their predictive accuracy.

Main Methods:

  • Utilized Chen-Möbius lattice inversion and first-principles calculations.
  • Employed a new EAM version that removes arbitrary choices in electron density and pair potential functions.
  • Parameterized the embedding function using density-functional theory for homogeneous electron gas.

Main Results:

  • Successfully constructed new EAM potentials for Cu, Fe, and Ti, considering interactions up to the 5th, 3rd, and 7th neighbors, respectively.
  • Predictions for elastic constants, energies (formation, migration, surface), and melting properties show satisfactory agreement with experimental and first-principles data.
  • The new potentials demonstrate comparable or improved accuracy against established EAM variants for surface energies and melting points.

Conclusions:

  • The developed procedure provides a physically sound and reliable method for EAM potential construction.
  • The new EAM potentials for Cu, Fe, and Ti exhibit excellent predictive capabilities for various material properties.
  • This approach advances the accuracy and reliability of atomistic simulations in materials science.