Design of Three-Dimensional Bi-Continuous Silicon Based Electrode Materials
Design of Three-Dimensional Bi-Continuous Silicon Based Electrode Materials
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Silicon-based anode is a promising candidate for next generation lithium-ion batteries (LIBs) with improved energy and power density. However, the practical application of Si anode is hindered by their major reliability issue that Si experiences significant volume change during its lithiation/de-lithiation cycles, leading to high stress, degradation, and pulverization of the anode. With the development of advanced electrode fabrication technologies, structured Si anodes with delicately designed architectures have been proposed. This study focuses on five triply periodic minimal surface (TPMS) based 3D bi-continuous porous Si anodes, which consist of the nano structured metal scaffolds and conformally coated Si layers and explores their lithiation-induced stresses via numerical methods. The multi-physics based finite element (FE) models are firstly built to simulate the deformation and stress of Si anodes during lithiation processes. Afterwards, the Gaussian Processes (GP) based surrogate model is developed to assist the design optimization of the Si anodes within the design space. It is found that, the inverse FCC and diamond surface-based Si anodes show better performances with the lowest stress concentration. In addition, with the decrease of Si phase volume fraction and increase of scaffold fraction, the stresses can be further reduced.
Silicon-based anode is a promising candidate for next generation lithium-ion batteries (LIBs) with improved energy and power density. However, the practical application of Si anode is hindered by their major reliability issue that Si experiences significant volume change during its lithiation/de-lithiation cycles, leading to high stress, degradation, and pulverization of the anode. With the development of advanced electrode fabrication technologies, structured Si anodes with delicately designed architectures have been proposed. This study focuses on five triply periodic minimal surface (TPMS) based 3D bi-continuous porous Si anodes, which consist of the nano structured metal scaffolds and conformally coated Si layers and explores their lithiation-induced stresses via numerical methods. The multi-physics based finite element (FE) models are firstly built to simulate the deformation and stress of Si anodes during lithiation processes. Afterwards, the Gaussian Processes (GP) based surrogate model is developed to assist the design optimization of the Si anodes within the design space. It is found that, the inverse FCC and diamond surface-based Si anodes show better performances with the lowest stress concentration. In addition, with the decrease of Si phase volume fraction and increase of scaffold fraction, the stresses can be further reduced.
Published and presented 1 paper as the 2nd author on IDTEC/CIE 2022
RVE of five Si anode designs based on TPMS skeletal scaffolds: (a) inverse FCC; (b) inverse BCC; (c) Primitive surface skeleton; (d) Gyroid skeleton; (e) Diamond surface skeleton. The purple domains are the metal scaffolds, and the silver domains are the conformally coated Si layers.
Distribution of the lithiation-induced stresses on the Si surfaces of different anodes after fully lithiation: (a) inverse FCC, (b) inverse BCC, (c) primitive, (d) gyroid, and (e) diamond.
Response surfaces of the lithiation induced stress concentration on the Si surfaces with respect to the volume fractions of Si and metal scaffold phases from the GP models of inverse FCC.
Response surfaces of the lithiation induced stress concentration on the Si surfaces with respect to the volume fractions of Si and metal scaffold phases from the GP models of diamond.
The surface area of various metal scaffold as a function of scaffold volume fraction.
Stress distribution contours of the optimal designs for (a) inverse FCC and (b) Diamond structures.
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