First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic

Ye, Beilin; Wen, Tongqi; Huang, Kehan; Wang, Cai‐Zhuang; Chu, Yanhui

doi:10.1111/jace.16295

Title: First-principles study, fabrication, and characterization of (Hf_0.2Zr_0.2Ta_0.2Nb_0.2Ti_0.2)C high-entropy ceramic

Journal Article · Sun Dec 30 00:00:00 EST 2018 · Journal of the American Ceramic Society

DOI:https://doi.org/10.1111/jace.16295· OSTI ID:1527127

Ye, Beilin ^[1]; Wen, Tongqi ^[2]; Huang, Kehan ^[1]; Wang, Cai‐Zhuang ^[3];

^[1]

South China Univ. of Technology (SCUT), Guangzhou (China). School of Materials Science and Engineering
Northwestern Polytechnical Univ., Xi'an (China). MOE Key Lab. of Materials Physics and Chemistry under Extraordinary Conditions, School of Natural and Applied Sciences; Ames Lab., and Iowa State Univ., Ames, IA (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy

The formation possibility of (Hf_0.2Zr_0.2Ta_0.2Nb_0.2Ti_0.2)C high-entropy ceramic (HHC-1) was first analyzed by the first-principles calculations, and then, it was successfully fabricated by hot-pressing sintering technique at 2073 K under a pressure of 30 MPa. The first-principles calculation results showed that the mixing enthalpy and mixing entropy of HHC-1 were -0.869 ± 0.290 kJ/mol and 0.805R, respectively. The experimental results showed that the as-prepared HHC-1 not only had an interesting single rock-salt crystal structure of metal carbides but also possessed high compositional uniformity from nanoscale to microscale. By taking advantage of these unique features, it exhibited extremely high nanohardness of 40.6 ± 0.6 GPa and elastic modulus in the range from 514 ± 10 to 522 ± 10 GPa and relatively high electrical resistivity of 91 ± 1.3 μΩ·cm, which could be due to the presence of solid solution effects.

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

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

Grant/Contract Number:: AC02‐07CH11358; 51802100; 2017QNRC001; DE‐AC02‐07CH11358

OSTI ID:: 1527127

Alternate ID(s):: OSTI ID: 1490123; OSTI ID: 1591866

Report Number(s):: IS-J-9895; IS-J 9895

Journal Information:: Journal of the American Ceramic Society, Vol. 102, Issue 7; ISSN 0002-7820

Publisher:: American Ceramic SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 203 works

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Title: First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic

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Title: First-principles study, fabrication, and characterization of (Hf_0.2Zr_0.2Ta_0.2Nb_0.2Ti_0.2)C high-entropy ceramic