An atomistic perspective on lithiation-induced stress in silicon nanopillars

作者：Fan, Feifei^*; Yang, Hui; Zeng, Zhi

来源：Scripta Materialia, 2018, 152: 74-78.

DOI：10.1016/j.scriptamat.2018.04.014

• Reactive force field
• Lithiation
• Silicon nanopillars
• Stress generation

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.

• 出版日期2018-7-15
• 单位华中科技大学