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Charge optimized many body (COMB) potentials for Pt and Au.

A C Antony1,2, S A Akhade3, Z Lu1,4

  • 1Department of Materials Science and Engineering, The University of Florida, Gainesville, Florida, United States of America.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|April 29, 2017
PubMed
Summary

New interatomic potentials for platinum (Pt) and gold (Au) were developed using the charge optimized many-body (COMB3) formalism. These potentials accurately model material properties and enable simulations of nanoparticle behavior and mechanical responses.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • Accurate interatomic potentials are crucial for atomistic simulations of material properties.
  • Existing models may not fully capture the complex behavior of platinum and gold, especially under various conditions.

Purpose of the Study:

  • To develop and validate new interatomic potentials for platinum (Pt) and gold (Au) within the charge optimized many-body (COMB3) formalism.
  • To apply these potentials to investigate mechanical properties, defect energies, and nanoparticle behavior.

Main Methods:

  • Development of COMB3 interatomic potentials for Pt and Au.
  • Validation against experimental and density functional theory data for lattice constants, elastic constants, and defect energies.
  • Molecular dynamics simulations of polycrystalline structures under tensile stress and nanoparticles at high temperatures.

Main Results:

  • The developed COMB3 potentials accurately reproduce phase order, lattice, and elastic constants for Pt and Au.
  • Simulations identified primary slip systems in Pt and Au and revealed morphological changes in nanoparticles.
  • Calculated surface diffusion activation energy barriers for Pt and Au.

Conclusions:

  • The new Pt and Au COMB3 potentials provide a reliable foundation for further studies.
  • These potentials are suitable for investigating mechanical behavior, defect properties, and nanoscale phenomena.
  • This work serves as a basis for extending COMB3 to multicomponent Pt-Au systems.