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晶界特征及受载行为是影响多晶陶瓷强度与塑性的关键因素。本文基于第一性原理计算研究了(HfNbTaTiZr)C高熵碳化物陶瓷（High-entropy carbide ceramic，HECC）及其组分二元过渡金属碳化物（Transition metal carbides, TMCs）中Σ5 {310}[001]晶界的稳定性及其在外载下的力学响应。结果显示：各体系均存在Open与Compact型两类晶界，Open型晶界能较低，结构更稳定。剪切变形下，除IVB族TMCs的Open型晶界因形成C–C键而发生TM–C键断裂失效外，其余体系均表现为晶界迁移。HECC中Open型晶界的首次迁移应力高于TMCs，体现出多主元晶界的强化作用。拉伸作用下，含Compact型晶界的TMCs主要以石墨化方式失效，而HECC同时出现石墨化与沿晶断裂。对于Open型晶界，IVB族TMCs因晶界过剩体积增大而屈服，VB族TMCs则发生沿晶断裂，两类机制在HECC中均可观察到。值得注意的是，含Compact型晶界HECC的屈服强度接近TMCs的峰值，应力水平突破了理想状态下“短板效应”的限制。本研究揭示了晶界结构与多主元效应在力学响应中的协同作用，研究结果可为HECC的晶界调控与力学性能优化提供理论依据。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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