Highly optimized embedded-atom-method potentials for fourteen FCC metals

H. W. Sheng, M. J. Kramer, A. Cadien, T. Fujita, M. W. Chen

Research output: Contribution to journalArticlepeer-review

302 Citations (Scopus)

Abstract

Highly optimized embedded-atom-method (EAM) potentials have been developed for 14 face-centered-cubic (fcc) elements across the periodic table. The potentials were developed by fitting the potential-energy surface (PES) of each element derived from high-precision first-principles calculations. The as-derived potential-energy surfaces were shifted and scaled to match experimental reference data. In constructing the PES, a variety of properties of the elements were considered, including lattice dynamics, mechanical properties, thermal behavior, energetics of competing crystal structures, defects, deformation paths, liquid structures, and so forth. For each element, the constructed EAM potentials were tested against the experiment data pertaining to thermal expansion, melting, and liquid dynamics via molecular dynamics computer simulation. The as-developed potentials demonstrate high fidelity and robustness. Owing to their improved accuracy and wide applicability, the potentials are suitable for high-quality atomistic computer simulation of practical applications.

Original languageEnglish
Article number134118
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume83
Issue number13
DOIs
Publication statusPublished - 2011 Apr 20

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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