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Generalized continua concepts in coarse-graining atomistic simulations

Shuozhi Xu's picture


Generalized continuum mechanics (GCM) has attracted increased attention in the context of multiscale materials modeling, an example of which is a bottom-up GCM model, called the atomistic field theory (AFT). Unlike most other GCM models, AFT views a crystalline material as a continuous collection of lattice points; embedded within each point is a unit cell with a group of discrete atoms. As such, AFT concurrently bridges the discrete and continuous descriptions of materials, two fundamentally different viewpoints. In this chapter, we first review the basics of AFT and illustrate how it is realized through coarse-graining atomistic simulations via a concurrent atomistic-continuum (CAC) method. Important aspects of CAC, including its advantages relative to other multiscale methods, code development, and numerical implementations, are discussed. Then, we present recent applications of CAC to a number of metal plasticity problems, including static dislocation properties, fast moving dislocations and phonons, as well as dislocation/grain boundary interactions. We show that, adequately replicating essential aspects of dislocation fields at a fraction of the computational cost of full atomistics, CAC is established as an effective tool for coarse-grained modeling of various nano/micro-scale thermal and mechanical problems in a wide range of monatomic and polyatomic crystalline materials.

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