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

H. W. Sheng, M. J. Kramer, A. Cadien, T. Fujita, and M. W. Chen
Phys. Rev. B 83, 134118 – Published 20 April 2011

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.

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  • Received 2 November 2010

DOI:https://doi.org/10.1103/PhysRevB.83.134118

©2011 American Physical Society

Authors & Affiliations

H. W. Sheng1, M. J. Kramer2, A. Cadien1, T. Fujita3, and M. W. Chen3

  • 1School of Physics, Astronomy and Computational Sciences, George Mason University, Fairfax, Virginia 22030, USA
  • 2Materials Science and Engineering, Ames Laboratory (USDOE), Ames, Iowa 50011, USA
  • 3WPI Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan

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Issue

Vol. 83, Iss. 13 — 1 April 2011

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