Density-gradient-corrected embedded atom method

Gang Wu, Gang Lu, Carlos J. García-Cervera, E. W. Weinan

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Through detailed comparisons between embedded atom method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron-density gradients present. We attribute the observed failures to the violation of the uniform density approximation (UDA) underlying EAM. To remedy the insufficiency of UDA, we propose a gradient-corrected EAM model which introduces gradient corrections to the embedding function in terms of exchange correlation and kinetic energies. Based on the perturbation theory of "quasiatoms" and density-functional theory, the embedding function captures the essential physics missing in UDA and paves the way for developing more transferable EAM potentials. With Voter-Chen EAM potential as an example, we show that the gradient corrections can significantly improve the transferability of the potential.

Original languageEnglish (US)
Article number035124
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume79
Issue number3
DOIs
StatePublished - Jan 5 2009

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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