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

Ye, Beilin; Wen, Tongqi; Nguyen, Manh Cuong; Hao, Luyao; Wang, Cai-Zhuang; Chu, Yanhui

doi:10.1016/j.actamat.2019.03.021

Title: First-principles study, fabrication and characterization of (Zr_0.25Nb_0.25Ti_0.25V_0.25)C high-entropy ceramics

Journal Article · Wed Mar 20 00:00:00 EDT 2019 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2019.03.021· OSTI ID:1556116

Ye, Beilin ^[1]; Wen, Tongqi ^[2];

^[3]; Hao, Luyao ^[4]; Wang, Cai-Zhuang ^[5];

^[1]

South China Univ. of Technology (SCUT), Guangzhou (China)
Northwestern Polytechnical Univ., Xi'an (China); Ames Lab., Ames, IA (United States)
Ames Lab., Ames, IA (United States)
Northwestern Polytechnical Univ., Xi'an (China)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

The formation possibility of a new (Zr_0.25Nb_0.25Ti_0.25V_0.25)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 nano-plate-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 MPam^1/2, which were attributed to the solid solution strengthening mechanism and nanoplate pullout and microcrack deflection toughening mechanism.

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Research Organization:: Ames Lab., Ames, IA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: 2017YFB0703200; 51802100; 2017QNRC001; AC02-07CH11358

OSTI ID:: 1556116

Alternate ID(s):: OSTI ID: 1527144; OSTI ID: 1637034

Report Number(s):: IS-J-9930

Journal Information:: Acta Materialia, Vol. 170, Issue C; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 167 works

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