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The characteristics of grain boundaries (GBs) and their mechanical responses under external loading are pivotal in governing the strength and plasticity of polycrystalline ceramics. In this study, first-principles calculations were employed to investigate the stability of Σ5 {310}[001] GBs in (HfNbTaTiZr)C high-entropy carbide ceramic (HECCs) and its constituent binary transition-metal carbides (TMCs), as well as their mechanical behavior under shear and tensile deformation. The results showed that the Σ5{310}[001] GBs in all systems were classified into "Open GB" and "Compact GB" based on their morphologies, with the Open GB exhibiting lower GB formation energy and thus greater structural stability. Under shear deformation, all carbides display shear-coupled GB migration, except for the Open GBs in group IVB TMCs, where the formation of C-C bonds induces supercell failure through the rupture of TM-C bonds. Furthermore, the initial migration stress of Open GB in the HECC is higher than that in binary TMCs, highlighting the strengthening effect introduced by multicomponent GBs. Under tensile deformation, binary TMCs containing Compact GB primarily fail through graphitization, whereas the HECC exhibits both graphitization and intergranular fracture. For Open GB, group IVB TMCs yield due to increased excess volume of GB, while group VB TMCs undergo intergranular fracture; both failure mechanisms coexist in the HECC. Notably, the HECC containing Compact GBs exhibits yield strength comparable to the peak strength of binary TMCs, surpassing the "weakest-link" limit typically associated with ideal condition (0 K and defect-free). Overall, this work elucidates the synergistic roles of GB and multicomponent effects in governing mechanical responses in HECC, suggesting that the interplay between multicomponent effects and defects may underlie the exceptional mechanical performance of high-entropy materials. These findings provide theoretical guidance for GB engineering and mechanical optimization in HECCs, and they offer insights into exploring their mechanical behavior under complex defect interactions.
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Keywords:
- High-entropy carbide ceramics /
- Grain boundary /
- Mechanical property /
- Failure mode
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