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Abstract
The large volume change in some solid-state reactions has attracted increasing attention in various areas of science and technology. When the volume change is significant, the deformation is inevitably inelastic, especially in the presence of mechanical constraints.
Common modeling approaches either attribute such deformation to the plastic flow or need to alter the thermodynamics by introduce a deviatoric-stress-dependent chemical potential.
In this study, we formulate an anisotropic kinetic model to characterize the state of reaction, and considering the statistics over all possible orientations.
With linear kinetics as the only assumption, the model quantitatively recovers the stress development during constrained lithiation-delithiation process of silicon. The reaction kinetics is further incorporated in a phase-field model to study the 3D deformation and fracture during the lithiation process of silicon anodes.
The modeling approach can be applied to other material systems, as well as extended to the nonlinear kinetics of far-from-equilibrium reactions.
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