An atomistic perspective on lithiation-induced stress in silicon nanopillars

FF Fan and H Yang and Z Zeng, SCRIPTA MATERIALIA, 152, 74-78 (2018).

DOI: 10.1016/j.scriptamat.2018.04.014

We present reactive force field simulations that provide an atomistic understanding of lithiation-induced stress generation in silicon nanopillars. We investigate two-phase lithiation by developing a new protocol for simulation of formation and movement of an atomically sharp phase boundary. This protocol involves the layer-by layer insertion of lithium atoms in the silicon lattice. The simulation results show the development of compressive stresses at the phase boundary and hoop tension near the surface of a Si nanopillar, thereby highlighting the atomistic underpinning of lithiation-induced stress. The work enables a direct mapping between atomistic and continuum modeling of lithiation- induced stress in large-volume-change electrodes. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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