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Concurrent Atomistic-Continuum Simulation of Defects in Polyatomic Ionic Materials

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Multiscale Materials Modeling for Nanomechanics

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 245))

Abstract

This chapter reviews a concurrent atomistic-continuum (CAC) method for studying the dynamic behavior of defects in polyatomic materials. The CAC method combines a unified atomistic and continuum formulation of balance laws and a modified finite element method. In this chapter, we show that in the dynamic simulations of strontium titanate (SrTiO3), the CAC method allows the passages of defects, including dislocations and cracks, from the atomistic to the continuum domain without the need for any special numerical treatment. Then the CAC simulation results of the dynamics of defects in single-crystal, bi-crystal, and polycrystalline SrTiO3 are presented. Simulation results show that CAC successfully reproduces crack propagations, dislocation migrations, and the interplay between cracks, dislocations, and grain boundaries in SrTiO3, with a significant reduction in the degrees of freedom compared with atomistically resolved molecular dynamics (MD) simulation. Most importantly, the essential atomistic features of defects, such as the propagation paths of cracks and dislocations, the dissociation of dislocations, the atomic-scale grain boundary (GB) structures, and atomic details for GB interactions with other defects, are retained in the CAC simulations.

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Acknowledgments

This material is based upon the work supported by Department of Energy under award number DOE/DE-SC0006539. The CAC computer code in its present form is a culmination of developments supported in part by National Science Foundation under Award Numbers CMMI-1233113 and CMMI-1129976. This chapter draws on material previously published in [46–48].

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  1. Department of Mechanical and Aerospace Engineering, University of Florida, Gainesville, FL, 32611, USA

    Shengfeng Yang & Youping Chen

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  1. Shengfeng Yang
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  2. Youping Chen
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Correspondence to Shengfeng Yang .

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  1. Drexel University, Philadelphia, Pennsylvania, USA

    Christopher R. Weinberger

  2. Drexel University, Philadelphia, Pennsylvania, USA

    Garritt J. Tucker

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Yang, S., Chen, Y. (2016). Concurrent Atomistic-Continuum Simulation of Defects in Polyatomic Ionic Materials. In: Weinberger, C., Tucker, G. (eds) Multiscale Materials Modeling for Nanomechanics. Springer Series in Materials Science, vol 245. Springer, Cham. https://doi.org/10.1007/978-3-319-33480-6_8

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