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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. South China Univ. of Technology (SCUT), Guangzhou (China). School of Materials Science and Engineering
  2. 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)
  3. Ames Lab., and Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE
OSTI Identifier:
1527127
Alternate Identifier(s):
OSTI ID: 1490123; OSTI ID: 1591866
Report Number(s):
IS-J-9895; IS-J 9895
Journal ID: ISSN 0002-7820
Grant/Contract Number:  
AC02‐07CH11358; 51802100; 2017QNRC001; DE‐AC02‐07CH11358
Resource Type:
Journal Article: 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
Subject:
36 MATERIALS SCIENCE; High-entropy ceramics; metal carbides; first-principles calculations; mechanical properties; electrical resistivity

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., 2018. 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. Sun . "First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic". United States. doi:10.1111/jace.16295. https://www.osti.gov/servlets/purl/1527127.
@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},
issn = {0002-7820},
number = 7,
volume = 102,
place = {United States},
year = {2018},
month = {12}
}

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