Sampling point selection for energy estimation in the quasicontinuum method

Beex, Lars ORCID: https://orcid.org/0000-0002-0486-6624, Peerlings, Ron H. J. and Geers, Marc G. D. 2010. Sampling point selection for energy estimation in the quasicontinuum method. Presented at: 5th International Conference on Multiscale Materials Modeling (MMM 2010), Freiburg, Germany, 4-8 October 2010. Published in: Gumbsch, P. ed. Proceedings of the Fifth International Conference Multiscale Materials Modeling MMM2010. Freiburg: Fraunhofer Verlag, pp. 23-26.

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Abstract

The quasicontinuum (QC) method reduces computational costs of atomistic calculations by using interpolation between a small number of so-called repatoms to represent the displacements of the complete lattice and by selecting a small number of sampling atoms to estimate the total potential energy of the interpolated problem. In this contribution two new sampling point selections are introduced for the QC method. The first selection determines the total potential energy of the lattice exactly in correspondence with the interpolation. Since no error due to summation occurs, the fully resolved regions around lattice defects can remain small. However, in this case many sampling atoms must be used. Therefore a second sampling point selection is derived from the first selection that uses only one sampling atom to represent all atoms within interpolation together with the repatoms. This ensures that the exact lattice model is recovered in the fully resolved regions while a smooth transition is achieved towards coarse regions in which the method becomes very close to the local QC method.

Item Type:	Conference or Workshop Item (Paper)
Date Type:	Publication
Status:	Published
Schools:	Engineering
Subjects:	T Technology > TA Engineering (General). Civil engineering (General) T Technology > TJ Mechanical engineering and machinery
Publisher:	Fraunhofer Verlag
ISBN:	9783839601662
Related URLs:	Publisher
Last Modified:	24 Oct 2022 11:40
URI:	https://orca.cardiff.ac.uk/id/eprint/48975

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