Polycrystal plasticity with grain boundary evolution: A numerically efficient dislocation-based diffuse-interface model

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Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various manufacturing processes. To this end, we present a computationally efficient framework to describe the co-evolution of bulk plasticity and GBs. We represent GBs as diffused geometrically necessary dislocations, whose evolution describes GB plasticity. Under this representation, the evolution of GBs and bulk plasticity is described in unison using the evolution equation for the plastic deformation gradient, an equation central to classical crystal plasticity theories. To reduce the number of degrees of freedom, we present a procedure which combines the governing equations for each slip rates into a set of governing equations for the plastic deformation gradient. Finally, we outline a method to introduce a synthetic potential to drive migration of a flat GB. Three numerical examples are presented to demonstrate the model. First, a scaling test is used to demonstrate the computational efficiency of our framework. Second, we study the evolution of a tricrystal, formed by embedding a circular grain into a bicrystal, and demonstrate qualitative agreement between the predictions of our model and those of molecular dynamics simulations by Trautt and Mishin (2014 Acta Mater. 65 19-31). Finally, we demonstrate the effect of applied loading in texture evolution by simulating the evolution of a synthetic polycrystal under applied displacements.

Original languageEnglish (US)
Article number025006
JournalModelling and Simulation in Materials Science and Engineering
Issue number2
StatePublished - Mar 2022

ASJC Scopus subject areas

  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications


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