Fig. 4: Correlation between morphology and mechanical properties by MD simulations. | Communications Materials

Fig. 4: Correlation between morphology and mechanical properties by MD simulations.

From: Nano-vault architecture mitigates stress in silicon-based anodes for lithium-ion batteries

Fig. 4

a Silicon deposited on a NP (duplicated along the (100) direction, due to periodic boundary conditions) at 500 K follows columnar growth and forms a vaulted structure. The simulation box, sliced for clear observation, is viewed along the (110) direction. The right panel only depicts the sliced surface mesh inside the deposited layer (i.e., without the atoms), indicating the presence of voids. b Same but without the NP. A sedimentary structure forms from the start of the deposition, also leading to extensive voids throughout. c Eight instances with NPs selected from the growth simulations, sliced and viewed along the (100) direction. d Evolution of the force–depth curve; a compress–hold–decompress loop was performed with a flat-diamond carbon tip at 500 K. e Initial linear elastic deformation within displacements of 2 nm, with linear regression fitting (solid lines). f Stiffness of the corresponding structures as a function of thickness, clearly demonstrating the rigidity of the vaulted structure.

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