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Home  >  Transactions OF NAMP VOL1

7. Surface energies of Body-Centre-Cubic Metals: the Embedded Atom Method by F. Matthew-Ojelabi, A.A. Agbadaola, J. Adu, G.E. Adesakin and O.O. Odeyemi Transactions of NAMP Volume 1, (Nov. 2015), pp 59 – 66
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Abstract

This paper extends the embedding energy functionF(ρ) developed by our group in earlier works to the compilation of the surface energies for low index facets of twelve bcc metals in the framework of theembedded atom method (EAM). The goal is to use the mathematical techniques for F(ρ), which have hitherto worked for fcc metals, togenerate a consistent database for bcc metallic elements. The F(ρ) parameters are obtained through a fit to the experimental mono-vacancy formation energy of each metal and are subsequently applied tothe surface energy(Γ(hkl)) calculation. These techniques make basic functions computationally simple and produce results with improved accuracy and reliability. The surface energies of the twelve metals considered generally do not follow the broken-bond model’s trend Γ(100)>Γ(110) expected for bcc metals while Γ(100)>Γ(111) contrary to expectation. The accuracy of the calculated surface energy for each metal is reasonably good compared to existing theoretical data with similar background and experiments.

Keywords: Embedded AtomMethod (EAM), Embedding Energy Function(F(ρ)), Body Centre Cubic(bcc) metals, Monovacancy Formation Energy, Surface Energy

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