title: Atomic-scale mechanisms of sliding along an interdiffused Li-Si-Cu interface.
abstract: We perform ab initio calculations on the shear deformation response of the interdiffused Li-Si-Cu phase structure existing between a lithiated Si electrode and a Cu current collector. We show that the formation of well-delineated and weakly bonded Si-Cu and Li-Cu crystalline atomic layers within this phase structure facilitates interface sliding. However, sliding can be terminated by the formation of LiSi3 compounds across these atomic layers, which causes the abrupt capacity fade of the electrode after repeated cycling.
authors: Department of Aerospace Engineering, University of Illinois at Urbana-Champaign , Urbana, Illinois 61801, United States.
authors: Haoran
authors: H
authors: Wang
authors: Binyue
authors: B
authors: Hou
authors: Xueju
authors: X
authors: Wang
authors: Shuman
authors: S
authors: Xia
authors: Huck Beng
authors: HB
authors: Chew
keywords: copper current collector; delamination; density functional theory; interface sliding; silicon electrode