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Challenges in Atomistic-to-Continuum Coupling

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  • Konstantin Fackeldey

Abstract

This paper is concerned with the design, analysis, and implementation of concurrent coupling approaches where different (atomic and continuous) models are used simultaneously within a single simulation process. Thereby, several problems or pitfalls can happen, for example, the reflection of molecular movements at the “boundary” between the atomic and continuum regions which leads to an unphysical increase in energy in the atomic model. We investigate the problems with the aim of giving an introduction into this field and preventing errors for scientists starting their research towards multiscale methods.

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  • Konstantin Fackeldey, 2015. "Challenges in Atomistic-to-Continuum Coupling," Mathematical Problems in Engineering, Hindawi, vol. 2015, pages 1-10, June.
    • Handle: RePEc:hin:jnlmpe:834517
    DOI: 10.1155/2015/834517
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