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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

Abstract

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.

Authors:
 [1];  [2];  [1];  [3]; ORCiD logo [1]
  1. School of Materials Science and Engineering South China University of Technology Guangzhou China
  2. MOE Key Laboratory of Materials Physics and Chemistry under Extraordinary Conditions School of Natural and Applied Sciences Northwestern Polytechnical University Xi'an China; Ames Laboratory‐USDOE Iowa State University Ames Iowa
  3. Ames Laboratory‐USDOE Iowa State University Ames Iowa; Department of Physics and Astronomy Iowa State University Ames Iowa
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1527127
Alternate Identifier(s):
OSTI ID: 1490123
Grant/Contract Number:  
AC02‐07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Volume: 102; Journal Issue: 7; Journal ID: ISSN 0002-7820
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English

Citation Formats

Ye, Beilin, Wen, Tongqi, Huang, Kehan, Wang, Cai‐Zhuang, and Chu, Yanhui. First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic. United States: N. p., 2019. Web. doi:10.1111/jace.16295.
Ye, Beilin, Wen, Tongqi, Huang, Kehan, Wang, Cai‐Zhuang, & Chu, Yanhui. First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic. United States. doi:10.1111/jace.16295.
Ye, Beilin, Wen, Tongqi, Huang, Kehan, Wang, Cai‐Zhuang, and Chu, Yanhui. Wed . "First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic". United States. doi:10.1111/jace.16295.
@article{osti_1527127,
title = {First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic},
author = {Ye, Beilin and Wen, Tongqi and Huang, Kehan and Wang, Cai‐Zhuang and Chu, Yanhui},
abstractNote = {The formation possibility of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)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.},
doi = {10.1111/jace.16295},
journal = {Journal of the American Ceramic Society},
number = 7,
volume = 102,
place = {United States},
year = {2019},
month = {1}
}

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