The diverse shapes and multi-component characteristics of complex carbides in nickel-based superalloys play a crucial role in determining their mechanical properties. However, relying solely on experimental evaluations poses challenges, making analog simulations essential. This study investigates the structural, mechanical, and electronic properties of skeletal and blocky carbides in the DZ125 superalloy using first-principles calculation and experimental methods. The carbides analyzed include Ti0.125Ta0.625Hf0.25C and Ti0.125Ta0.25Hf0.625C, which differ in their Ta and Hf ratios. The results indicate that Ti0.125Ta0.625Hf0.25C exhibits superior mechanical properties compared to Ti0.125Ta0.25Hf0.625C, along with enhanced fracture toughness and higher energy requirements for crack propagation. Electronic characteristic analysis reveals that Ti0.125Ta0.625Hf0.25C possesses greater thermodynamic stability due to the presence of more valence electrons in Ta atoms, which form stronger covalent and metallic bonds. Additionally, quasi-in-situ tensile testing confirms that skeletal carbides exhibit higher cracking resistance compared to blocky carbides. This study enhances our understanding of the stability of these carbides and provides valuable insights for the design and optimization of DZ125 superalloys.
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