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Computational Method for Atomistic-Continuum Homogenization

Authors: Jerry A. Clarke; Brian J. Henz; Charles Cornwell; Raju R. Namburu; Peter W. Chung;

Computational Method for Atomistic-Continuum Homogenization

Abstract

Abstract : The homogenization method is used as a framework for developing a multiscale system of equations involving atoms at zero temperature at the small scale and continuum mechanics at the very large scale. The Tersoff-Brenner Type II potential (Tersoff J. "Empirical Interatomic Potential for Carbon, With Applications to Amorphous Carbon." Physical Review Letters. vol. 61, no. 25, pp. 2879-2882, 19 December 1988; Brenner, D. W. "Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films". Physical Review B, vol. 42, no. 15, pp. 94589471, 15 November 1990) is employed to model the atomic interactions while hyper elasticity governs the continuum A quasi-static assumption is used together with the Cauchy-Born approximation of enforce the gross deformation of the continuum on the positions of the atoms. The two-scale homogenization method establishes coupled self-consistent variational equations in which the information at the atomistic scale, formulated in terms of the Lagrangian stiffness tensor, concurrently feeds the material information to the continuum equations. Analytical results for a one-dimensional molecular wire and numerical experiments for a two-dimensional graphene sheet demonstrate the method and its applicability.

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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