Skip to main content

Introducing Structural Approximation Method for Modeling Nanostructures

Buy Article:

$105.00 plus tax (Refund Policy)

In this work a new method for analyzing nanostructured materials has been proposed to accelerate the simulations for solid crystalline materials. The proposed Structural Approximation Method (SAM) is based on Molecular Dynamics (MD) and the accuracy of the results can also be improved in a systematic manner by sacrificing the simulation speed. In this method a virtual material is used instead of the real one, which has less number of atoms and therefore fewer degrees of freedom, compared to the real material. The number of differential equations that must be integrated in order to specify the state of the system will decrease significantly, and the simulation speed increases. To generalize the method for different materials, we used dimensionless equations. A fuzzy estimator is designed to determine the inter-atomic potential of the virtual material such that the virtual material represents the same behavior as the real one. In this paper Gaussian membership functions, singleton fuzzifier, center average defuzzifier, and Mamdani inference engine has been used for designing the fuzzy estimator. We also used the Gear predictor-corrector numerical integration method to integrate the governing differential equations. A FCC nano-bar of copper under uniform axial loading along [1 0 0] has been considered. The Sutton-Chen inter-atomic potential is used. The strain of this nano-bar has been calculated using the MD and the proposed method. Comparing the results show that while the proposed method is much faster, its results remain in an acceptable range from the results of MD method.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Data/Media
No Metrics

Keywords: FUZZY ESTIMATOR; MOLECULAR DYNAMICS; NANOMECHANICS; SUTTON-CHEN POTENTIAL

Document Type: Research Article

Publication date: 2010-02-01

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
X
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