Abstract
Abstract First-principles calculations were performed to investigate the strain effect on the lithium ion migration in Li 1 Si 1 , Li 2 Si 1 and Li 7 Si 2 alloy. The three kind of Li-Si phase respectively correspond the lithium concentration change from low to high in lithiation process. The calculation focuses on migration pathways and energy barriers of the lithium ion migration in different strain by using the climbing-image nudged elastic band method. The result show that the tensile strain can cause the lithium ion migration energy barrier decrease, while the compressive strain can lead to the energy barrier increase in three Li-Si alloys. Under the considered strain range, the effect of compression strain stage is greater in the Li-poor phase (Li 1 Si 1 , Li 2 Si 1 ) than in Li-rich phase (Li 7 Si 2 ), while the effect of tensile strain stage is bigger in the Li-rich phase than in Li-poor phase.
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