A chemo-mechanical model of lithiation in silicon

Hui Yang, Feifei Fan, Wentao Liang, Xu Guo, Ting Zhu, Sulin Zhang

Research output: Contribution to journalArticle

100 Citations (Scopus)

Abstract

We present a chemo-mechanical model to investigate the lithiation-induced phase transformation, morphological evolution, stress generation and fracture in crystalline silicon nanowires (c-SiNWs). The model couples lithium (Li) diffusion with elasto-plastic deformation in a three-dimensional (3D) setting. Several key features observed from recent transmission electron microscopy (TEM) studies are incorporated into the model, including the sharp interface between the lithiated amorphous shell and unlithiated crystalline core, crystallographic orientation dependent Li-Si reaction rate, and large-strain plasticity. Our simulation results demonstrate that the model faithfully predicts the anisotropic swelling of lithiated SiNWs observed from previous experimental studies. Stress analysis from the finite-deformation model reveals that the SiNWs are prone to surface fracture at the angular sites where two adjacent {110} facets intersect, consistent with previous experimental observations. The mechanistic understanding of the morphological evolution and stress generation sheds light on the design of failure-resistant nanostructured electrodes. Our model offers a framework for the study of the chemo-mechanical degradation in high-capacity electrode materials.

Original languageEnglish (US)
Pages (from-to)349-361
Number of pages13
JournalJournal of the Mechanics and Physics of Solids
Volume70
Issue number1
DOIs
StatePublished - Jan 1 2014

Fingerprint

Silicon
silicon
Lithium
lithium
Shells (structures)
Crystalline materials
Electrodes
stress analysis
electrode materials
Stress analysis
plastic properties
Crystal orientation
swelling
plastic deformation
Nanowires
Reaction rates
Plasticity
phase transformations
Swelling
flat surfaces

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Yang, Hui ; Fan, Feifei ; Liang, Wentao ; Guo, Xu ; Zhu, Ting ; Zhang, Sulin. / A chemo-mechanical model of lithiation in silicon. In: Journal of the Mechanics and Physics of Solids. 2014 ; Vol. 70, No. 1. pp. 349-361.
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A chemo-mechanical model of lithiation in silicon. / Yang, Hui; Fan, Feifei; Liang, Wentao; Guo, Xu; Zhu, Ting; Zhang, Sulin.

In: Journal of the Mechanics and Physics of Solids, Vol. 70, No. 1, 01.01.2014, p. 349-361.

Research output: Contribution to journalArticle

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PY - 2014/1/1

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