An atomistic perspective on lithiation-induced stress in silicon nanopillars. (15th July 2018)

• Record Type: Journal Article
• Authors: Fan, Feifei; Yang, Hui; Zeng, Zhi
• Is Part Of: Scripta materialia. Number 152(2018)
• Page Start: 74
• Page End: 78
• Publication Date: 2018-07-15
• Subjects: Reactive force field -- Lithiation -- Silicon nanopillars -- Stress generation; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2018.04.014
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: 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. Graphical abstract: Unlabelled Image