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Dimer Reference Embedded Atom Method

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Abstract:

In order to expand applicability of embedded atom method (EAM) from bulk to non-bulk systems, and in order to improve the applicability to larger scale models, a dimer reference EAM (DR-EAM) is proposed. For the wide range of applicability, a diatomic system (dimer) is employed as a reference structure and bulk properties are used to determine the other DR-EAM parameters. The dimer referencing gives the simplest formalism in the calculation of total energy of multi-atomic systems and, consequently, it decreases calculation time. Phase diagram is expressed as a function of the parameters by comparing the minimum energy for dimer, simple cubic (SC), face centered cubic (FCC), hexagonal closed pack (HCP), body centered cubic (BCC), diamond and graphite structure. Practically, DR-EAM parameters are determined for Ni, Cu, Ag, Au and Rh. Energy-distance curves are plotted using the parameters. The DR-EAM exhibits very good applicability for Au, however, it exhibits poor applicability for Ni. It is difficult to find the difference between FCC and HCP. Such problems are expected to be solved by introducing angular dependency of the electronic density into the calculation. These facts suggest a significance of the dimer referencing and a strong possibility of EAM.

Keywords: DIATOMIC; EMBEDDED ATOM METHOD; INTER-ATOMIC POTENTIAL; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; SIMULATION

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2004.020

Publication date: September 1, 2004

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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