In view of the application of γ‐AlON as transparent structural materials, it is significant to have a deep understanding of mechanical properties of γ‐AlON as well as their response to external pressure. First‐principles calculation combined with bond valence models was used to reconstruct Fd3m structure, and explore the composition and applied pressure dependence of mechanical properties of Al_24−8/3x O_24+8x N_8−8x . The reconstructed Fd3m structure of Al_24−8/3x O_24+8x N_8−8x was proved to be reasonable. The investigation demonstrated that the hardness and bulk modulus of bonds can be enhanced by increasing the ratio of bond valence to bond length and the bonds in octahedra contribute more to hardness and bulk modulus of Al_24−8/3x O_24+8x N_8−8x . The applicability of the inferences was assessed by MgAl₂O₄ and c‐Si₃N₄. It can be inferred that the inferences cannot be applied to other spinel‐type compounds but also provide guidance to designing new spinel‐type compounds with desirable hardness and bulk modulus.

中文翻译：

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AlON固溶体的成分和压力相关力学性能的理论研究

考虑到γ‐AlON作为透明结构材料的应用，深刻理解γ‐AlON的机械性能及其对外部压力的响应非常重要。第一原理计算结合键价模型被用于重建Fd3m结构，并探索Al _{24-8 / 3 x} O _{24 + 8 x} N _{8-8 x} 的力学性能的组成和施加的压力依赖性。Al _{24-8 / 3 x} O _{24 + 8 x} N _{8-8 x}的重建Fd3m结构 被证明是合理的。研究表明，提高键合价与键长的比值可以提高键的硬度和体积模量，八面体中的键对Al _{24-8 / 3 x} O _{24 + 8 x} N的硬度和体积模量的贡献更大。_{8-8 x} 。MgAl ₂ O ₄和c-Si ₃ N ₄评估了推论的适用性。可以推断，这些推论不能应用于其他尖晶石型化合物，也可以为设计具有所需硬度和体积模量的新型尖晶石型化合物提供指导。