Skip to main content
padlock icon - secure page this page is secure

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

Buy Article:

$107.07 + tax (Refund Policy)

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.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Article Media
No Metrics


Document Type: Research Article

Publication date: September 1, 2007

More about this publication?
  • 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.
  • Editorial Board
  • Information for Authors
  • Submit a Paper
  • Subscribe to this Title
  • Terms & Conditions
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more