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First-Principles Study, Fabrication and Characterization of (Zr0.25Nb0.25Ti0.25V0.25)C High-Entropy Ceramic

39 Pages Posted: 12 Dec 2018 First Look: Accepted

See all articles by Beilin Ye

Beilin Ye

South China University of Technology - School of Materials Science and Engineering

Tongqi Wen

Northwestern Polytechnical University, China - MOE Key Laboratory of Materials Physics and Chemistry under Extraordinary Conditions; Government of the United States of America - Ames Laboratory

Manh Cuong Nguyen

Government of the United States of America - Ames Laboratory

Luyao Hao

Northwestern Polytechnical University, China - MOE Key Laboratory of Materials Physics and Chemistry under Extraordinary Conditions

Cai-Zhuang Wang

Government of the United States of America - Ames Laboratory; Iowa State University - Department of Physics and Astronomy

Yanhui Chu

South China University of Technology - School of Materials Science and Engineering

Abstract

The formation possibility of a new (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic (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 ZHC-1 was an entropy stabilized solid solution due to its high mixing enthalpy of 5.526 kJ/mol. 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 binary 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.

Keywords: High-entropy ceramics, metal carbides, first-principles calculations, mechanical performances, thermal physical properties

Suggested Citation

Ye, Beilin and Wen, Tongqi and Nguyen, Manh Cuong and Hao, Luyao and Wang, Cai-Zhuang and Chu, Yanhui, First-Principles Study, Fabrication and Characterization of (Zr0.25Nb0.25Ti0.25V0.25)C High-Entropy Ceramic (December 12, 2018). Available at SSRN: https://ssrn.com/abstract=3300050 or http://dx.doi.org/10.2139/ssrn.3300050

Beilin Ye (Contact Author)

South China University of Technology - School of Materials Science and Engineering

Wushan
Guangzhou, Guangdong 510640
China

Tongqi Wen

Northwestern Polytechnical University, China - MOE Key Laboratory of Materials Physics and Chemistry under Extraordinary Conditions

127# YouYi Load
XiAn, Shaanxi 710072
China

Government of the United States of America - Ames Laboratory

Ames, IA 50011-2063
United States

Manh Cuong Nguyen

Government of the United States of America - Ames Laboratory

Ames, IA 50011-2063
United States

Luyao Hao

Northwestern Polytechnical University, China - MOE Key Laboratory of Materials Physics and Chemistry under Extraordinary Conditions

127# YouYi Load
XiAn, Shaanxi 710072
China

Cai-Zhuang Wang

Government of the United States of America - Ames Laboratory

Ames, IA 50011-2063
United States

Iowa State University - Department of Physics and Astronomy

Ames, IA 50011-2063
United States

Yanhui Chu

South China University of Technology - School of Materials Science and Engineering ( email )

Wushan
Guangzhou, Guangdong 510640
China

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