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Multiscale Paradigms in Integrated Computational Materials Science and Engineering pp 249–297Cite as

Consistent Embedding Frameworks for Predictive Multi-theory Multiscale Simulations

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Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 226))

Abstract

In this chapter, we present the predictive multi-theory multiscale framework called consistent embedding. The characteristics of a consistently embedded set of theories is defined and illustrated by four examples. These examples show the coupling between quantum mechanical and atomistic scales, short and long time microstructural evolution, and chemical reactivity and flow dynamics. A final example carries a cautionary message in that all embedding are not necessarily consistent. Overlapping tests are essential to the establishment of a predictive multi-theory multiscale simulation.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, University of Arizona, Tucson, AZ, 85721, USA

    Krishna Muralidharan, Keith Runge & Pierre A. Deymier

Authors
  1. Krishna Muralidharan
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  2. Keith Runge
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  3. Pierre A. Deymier
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Correspondence to Krishna Muralidharan .

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Editors and Affiliations

  1. Dept of Materials Sci & Engineering, University of Arizona, Tucson, USA

    Pierre Deymier

  2. Department of Materials Science and Engineering, University of Arizona, Tucson, Arizona, USA

    Keith Runge

  3. Department of Materials Science and Engineering, University of Arizona, Tucson, Arizona, USA

    Krishna Muralidharan

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Muralidharan, K., Runge, K., Deymier, P.A. (2016). Consistent Embedding Frameworks for Predictive Multi-theory Multiscale Simulations. In: Deymier, P., Runge, K., Muralidharan, K. (eds) Multiscale Paradigms in Integrated Computational Materials Science and Engineering. Springer Series in Materials Science, vol 226. Springer, Cham. https://doi.org/10.1007/978-3-319-24529-4_6

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