A spectral multiscale method for wave propagation analysis: Atomistic-continuum coupled simulation

Patra, Amit K and Gopalakrishnan, S and Ganguli, Ranjan (2014) A spectral multiscale method for wave propagation analysis: Atomistic-continuum coupled simulation. In: COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, 278 . pp. 744-764.

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Abstract

In this paper, we present a new multiscale method which is capable of coupling atomistic and continuum domains for high frequency wave propagation analysis. The problem of non-physical wave reflection, which occurs due to the change in system description across the interface between two scales, can be satisfactorily overcome by the proposed method. We propose an efficient spectral domain decomposition of the total fine scale displacement along with a potent macroscale equation in the Laplace domain to eliminate the spurious interfacial reflection. We use Laplace transform based spectral finite element method to model the macroscale, which provides the optimum approximations for required dynamic responses of the outer atoms of the simulated microscale region very accurately. This new method shows excellent agreement between the proposed multiscale model and the full molecular dynamics (MD) results. Numerical experiments of wave propagation in a 1D harmonic lattice, a 1D lattice with Lennard-Jones potential, a 2D square Bravais lattice, and a 2D triangular lattice with microcrack demonstrate the accuracy and the robustness of the method. In addition, under certain conditions, this method can simulate complex dynamics of crystalline solids involving different spatial and/or temporal scales with sufficient accuracy and efficiency. (C) 2014 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
Additional Information:	Copy right for this article belongs to the ELSEVIER SCIENCE SA, PO BOX 564, 1001 LAUSANNE, SWITZERLAND
Department/Centre:	Division of Mechanical Sciences > Aerospace Engineering(Formerly Aeronautical Engineering)
Date Deposited:	18 Sep 2014 09:09
Last Modified:	18 Sep 2014 09:09
URI:	http://eprints.iisc.ac.in/id/eprint/49893

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