Zhang, Meng ; Liu, Yuchen ; Zhang, Jianghong ; Chen, Xi ; Li, Feng ; Li, Daxin ; Jia, Dechang ; Riedel, Ralf ; Zhou, Yu (2024)
DFT analysis of the effect of Zr on the structure and mechanical property of amorphous SiBCN ceramics.
In: Ceramics International, 50 (8)
doi: 10.1016/j.ceramint.2024.01.312
Artikel, Bibliographie

Kurzbeschreibung (Abstract)

Ab-inito Molecular Dynamics (AIMD) simulations were employed to investigate the amorphous structures of Si₂BC₃NZr₀.₁₇ and Si₂BC₃NZr in comparison with Zr-free amorphous structure Si₂BC₃N. In SiBCN amorphous materials with Zr, Si-C, C-C and B-C bonds account for about 64-67 % of the total bonds, while the contents of B-N and C-N bonds are low. The addition of Zr can promote the formation of Si-B and Si-C bonds, but hinder the formation of Si-N, B-C, B-N, C-C bonds in the material. Meanwhile, the contents of Si-Si, Si-B, C-N, B-C, B-N bonds changed little when the relative molar ratio of Zr increased from 0.17 to 1. The addition of Zr also tended to promote a reduction in the coordination of Si atoms within Si-centered tetrahedral structures and exerts an inhibitory effect on the creation of low-Si-coordination structures. Moreover, the addition of Zr could promote the formation of triangular structures, thereby may increase the degree of amorphization of the materials. The energy density of states of Si₂BC₃NZr₀.₁₇/Si₂BC₃NZr does not exhibit a substantial shift when compared to Si₂BC₃N, while Si₂BC₃NZr₀.₁₇ and Si₂BC₃NZr amorphous structures exhibits superior mechanical performance then Si₂BC₃N, which is in line with the experimental studies.

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