In general, current material fabrication guidance for novel designs of Si/C composite particle materials focuses on electrochemical behavior and redox reactions at the nano/micro level. However, such guidance cannot provide detailed information for predicting mechanical deformations of the composite particles, especially when the mechanical field coupled with electrochemical and thermal fields. Here, we establish an electro-chemo-mechanical model and implement it to quantitatively analyze the multiphysics behavior of five representative Si/C composite nanostructures. Modeling and computation discover that yolk-shell and dual-shell structures are more robust in terms of particle fractures. When considering electrochemical performance, the yolk-shell structure is the best among the compared five Si/C composites. Finally, we map design guidance to further illustrate quantitative structure-property relationships. This study provides novel insights on Si/C composite nanostructure anode material design and additional powerful design tools for next-generation high-energy-density lithium-ion batteries.

通常，用于新颖设计的Si / C复合颗粒材料的当前材料制造指南集中于纳米级/微米级的电化学行为和氧化还原反应。然而，这种指导不能提供用于预测复合颗粒的机械变形的详细信息，特别是当机械场与电化学和热场耦合时。在这里，我们建立了一个电-化学-机械模型，并实施它来定量分析五个代表性的Si / C复合纳米结构的多物理场行为。建模和计算发现，卵黄壳和双壳结构在颗粒破裂方面更坚固。考虑电化学性能时，在比较的五种Si / C复合材料中，卵黄壳结构是最好的。最后，我们绘制了设计指南，以进一步说明定量的结构-属性关系。这项研究为下一代高能量密度锂离子电池的Si / C复合纳米结构负极材料设计和其他功能强大的设计工具提供了新颖的见解。