期刊
NANO LETTERS
卷 12, 期 8, 页码 4397-4403出版社
AMER CHEMICAL SOC
DOI: 10.1021/nl302261w
关键词
Li-ion battery; silicon; first-principles; reactive flow
类别
资金
- National Science Foundation [CMMI-1031161]
- US Department of Energy [DE-FC02-06 ER25790]
- U.S. Army Research Laboratory through the Collaborative Research Alliance (CRA)
- Department of Defense (DoD)
- Alexander von Humboldt Foundation
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1031161] Funding Source: National Science Foundation
In the search for high-energy density materials for Li-ion batteries, silicon has emerged as a promising candidate for anodes due to its ability to absorb a large number of Li atoms. Lithiation of Si leads to large deformation and concurrent changes in its mechanical properties, from a brittle material in its pure form to a material that can sustain large inelastic deformation in the lithiated form. These remarkable changes in behavior pose a challenge to theoretical treatment of the material properties. Here, we provide a detailed picture of the origin of changes in the mechanical properties, based on first-principles calculations of the atomic-scale structural and electronic properties in a model amorphous silicon (a-Si) structure. We regard the reactive flow of lithiated silicon as a nonequilibrium process consisting of concurrent Li insertion driven by unbalanced chemical potential and flow driven by deviatoric stress. The reaction enables the material to flow at a lower level of stress. Our theoretical model is in excellent quantitative agreement with experimental measurements of lithiation-induced stress on a Si thin film.
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