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Expansion of the Applicability of the Modified Embedded Atom Method to Non-Bulk Systems

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Abstract:

In order to expand the applicability of modified embedded atom methods (MEAMs) from bulk to non-bulk systems, a dimer reference MEAM (DR-MEAM) is proposed. In this method, a diatomic structure is selected as the reference structure and the parameters for Cu are determined from the properties of the equilibrium bulk structure and some clusters, in order to obtain a wide range applicability from the bulk to the non-bulk systems. In the determination of the parameters, the lattice constant, the binding energy, and the bulk modulus are used as the bulk properties and the binding energy, the bond length, and the bond angle of Cu n (n = 2, 3, 4) are used as the clusters properties. Several other properties of Cu are calculated by the DR-MEAM and the parameters, and they are compared with experimental results and DFT results to examine the present method and parameters. It is found that they exhibit good agreements for many properties such as the lattice stability, the shear elastic constants, the vacancy formation energy, the surface energy of low index crystal surfaces, the binding energy of the Cu clusters (n ≥ 5), etc. It is suggested that the present method and parameters have a wider range of applicability than the conventional MEAMs. The DR-MEAM does not exhibit good agreement only for the bond angle of Cu3 and Cu4. This disagreement seems to suggest a theoretical limitation of the embedded atom method approximation.

Keywords: COPPER CLUSTER; DIATOMIC MOLECULES; ENERGETICS; MODIFIED EMBEDDED ATOM METHOD; MOLECULAR DYNAMICS; STRUCTURAL STABILITY

Document Type: Research Article

DOI: https://doi.org/10.1166/jctn.2007.2394

Publication date: 2007-09-01

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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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