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The interfacial properties of different crystal forms of ceramics ZrO2 (001) / W (001) by first principles study
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DOI：10.1016/j.commatsci.2026.114758.png)
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Abstract
En 中文
To address the similar macroscopic mechanical properties of tungsten alloys reinforced by three polymorphs of ZrO₂ (m-, t-, c-ZrO₂), first-principles calculations were performed to investigate the stability and interfacial properties of ZrO₂/W interfaces at the nanoscale. The surface characteristics of the (001) surfaces of the three ZrO₂ polymorphs were analyzed, and nine interface models, including W/W and W (001)/ZrO₂ (001), were constructed to calculate the adhesion work, interface energy, and electronic structure. The results show that the interface energies of different ZrO₂/W systems differ due to atomic species and arrangements at the interface. The similar macroscopic performance is mainly attributed to the low ZrO₂ content and the dominant role of the W/W interface. All polymorphs share a common feature: interfaces with WO contact exhibit lower energy and higher stability than the W/W interface. Electronic structure analysis reveals that ionic and covalent bonds are formed between W and O atoms. In contrast, interfaces with exposed Zr atoms exhibit relatively poor stability, where weak metallic bonds and covalent bonds coexist between W and Zr atoms.
Keywords:
ZrO₂ polymorphs
W (001) interface
first-principles calculations
interfacial energy
electronic structure
Journal
IF:
3.3
Papers:
1.3W
Citations:
3.6W
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