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Comparison of embedded atom method potentials for small aluminium cluster simulations.

Akin Budi1, David J Henry, Julian D Gale

  • 1Applied Physics, School of Applied Sciences, RMIT University, GPO Box 2476V, Melbourne, VIC 3001, Australia.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|August 10, 2011
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The non-pairwise potential-B (NP-B) best evaluated aluminium cluster properties. This embedded atom method potential was validated against density functional theory calculations for bulk and small clusters.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Embedded atom method (EAM) potentials are crucial for simulating materials at the atomic scale.
  • Accurate EAM potentials are needed for reliable predictions of material properties, including bulk and cluster behavior.
  • Density functional theory (DFT) provides a high-accuracy benchmark for interatomic potentials.

Purpose of the Study:

  • To compare the performance of various EAM potentials for aluminum.
  • To evaluate the accuracy of these potentials in predicting bulk and small aluminum cluster geometries and energies.
  • To identify the most suitable EAM potential for aluminum simulations against DFT benchmarks.

Main Methods:

  • Systematic evaluation of several EAM potentials for aluminum.
  • Comparison of EAM-derived properties with benchmark DFT calculations.
  • Assessment of potential performance for both bulk aluminum and small Al clusters.

Main Results:

  • The non-pairwise potential-B (NP-B) demonstrated superior performance compared to other EAM potentials tested.
  • NP-B showed excellent agreement with DFT results for aluminum cluster geometries and relative energies.
  • The parametrization of NP-B against Al cluster data contributed to its high accuracy.

Conclusions:

  • The NP-B potential is recommended for accurate simulations of aluminum, particularly for cluster studies.
  • This study provides valuable guidance for selecting appropriate EAM potentials in materials simulations.
  • The findings highlight the importance of potential parametrization for achieving high predictive accuracy.