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Home  >  Volume 22 (2012)

On the Modified Embedded Atom Method for Strontium: A New Algorithmic Approach by Matthew-Ojelabi F., 3Idiodi J. O. A., 1Ajibade I. I. and 2Enoch O. Volume 22 (November, 2012), pp 35 – 42
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In this paper we derive an expression for the embedding energy as a function of the background electron density using the physical interpretation of its slope and curvature at equilibrium and beyond. The total energy expansion in rapidly convergent series allows the characterization of the embedding energy function F(ρ) by a second-order ordinary differential equation. Our modeled F(ρ) captures the essential physics while maintaining simplicity - a quality which endows the embedded atom method (EAM) and concomitantly the modified embedded atom method (MEAM) with excellent numerical efficiency. Preliminary investigations of the parameters of Strontium attest to the validity of our theoretical model.

Keywords: EAM, MEAM and embedding energy function F(ρ).