Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite

To predict the effects of Si doping on hexagonal boron nitride (h-BN) and to achieve a balance between me-chanical and oxidation properties for the interphase modification in SiCf/SiC composites, we herein calculate and analyze the crystal structures and mechanical properties of (BN)(64)Si-x (x = 4, 8, 16, 32) models by means of density functional theory (DFT) calculations and ab initio molecular dynamics (aiMD) simulations. The possible trends of crack deflection and self-healing ability are discussed. The modeling shows an obvious transition of (BN)(64)Six from the layered crystal structure and anisotropic mechanical property to amorphous structure and isotropic mechanical property as the Si doping content up to 36.1 wt%. Regarding to the application of inter -phase in SiCf/SiC composites, (BN)(64)Si-16 model structure possess the highest debonding potential according to Cook and Gordon's criteria and illustrates the higher self-healing capacity at elevated temperature.

Automated summary

In this study, the effects of Si doping on hexagonal boron nitride (h-BN) were predicted and the crystal structures and mechanical properties were analyzed through calculations and simulations. The results showed a significant transition in the structure and mechanical properties of h-BN with increasing Si doping content. In terms of application in SiCf/SiC composites, a certain Si-doped model exhibited the highest debonding potential and demonstrated better self-healing capacity.