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Cited by 548

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First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics

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Ye, Beilin, Wen, Tongqi, Nguyen, Manh Cuong, Hao, Luyao, Wang, Cai-Zhuang, Chu, Yanhui·2019·Acta Materialia

Abstract

Abstract The formation possibility of a new (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics (ZHC-1) was first analyzed by the first-principles calculations and thermodynamical analysis and then it was successfully fabricated by hot pressing sintering technique. The first-principles calculation results showed that the mixing enthalpy of ZHC-1 was 5.526 kJ/mol and the mixing entropy of ZHC-1 was in the range of 0.693R–1.040R. The thermodynamical analysis results showed that ZHC-1 was thermodynamically stable above 959 K owing to its negative mixing Gibbs free energy. The experimental results showed that the as-prepared ZHC-1 (95.1% relative density) possessed a single rock-salt crystal structure, some interesting nanoplate-like structures, and high compositional uniformity from nanoscale to microscale. By taking advantage of these unique features, compared with the initial metal carbides (ZrC, NbC, TiC and VC), it showed a relatively low thermal conductivity of 15.3 ± 0.3 W/(m⋅K) at room temperature, which was due to the presence of solid solution effects, nanoplates and porosity. Meanwhile, it exhibited the relatively high nanohardness of 30.3 ± 0.7 GPa and elastic modulus of 460.4 ± 19.2 GPa and the higher fracture toughness of 4.7 ± 0.5 MPa m1/2, which were attributed to the solid solution strengthening mechanism and nanoplate pullout and microcrack deflection toughening mechanism.

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Metadata

Authors
Ye, B., Wen, T., Nguyen, M. C., Hao, L., Wang, C.-Z., & Chu, Y.
Venue
Acta Materialia
Publisher
Elsevier BV
Published
2019-05
Volume
170
Pages
15-23
ISSN
1359-6454 (ISSN-L)
OpenAlex
W2916942491
Cited by
548
References
41
FWCI
27.83
Type
journal article
Language
en
Open access
bronze

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CoChat. (2026). Citation check: First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics. https://app.cochat.ai/papers/10.1016/j.actamat.2019.03.021
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Ye, B., Wen, T., Nguyen, M. C., Hao, L., Wang, C.-Z., & Chu, Y. (2019). First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics. Acta Materialia. https://doi.org/10.1016/j.actamat.2019.03.021

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