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Title: First-principles study, fabrication and characterization of (Zr 0.25Nb 0.25Ti 0.25V 0.25)C high-entropy ceramics

Abstract

The formation possibility of a new (Zr 0.25Nb 0.25Ti 0.25V 0.25)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 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 nanoplate-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 MPa•m 1/2, which were attributed to the solid solution strengthening mechanism and nanoplate pulloutmore » and microcrack deflection toughening mechanism.« less

Authors:
 [1];  [2]; ORCiD logo [3];  [4];  [5]; ORCiD logo [1]
  1. South China Univ. of Technology (SCUT), Guangzhou (China)
  2. Northwestern Polytechnical Univ., Xi'an (China); Ames Lab., Ames, IA (United States)
  3. Ames Lab., Ames, IA (United States)
  4. Northwestern Polytechnical Univ., Xi'an (China)
  5. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1556116
Report Number(s):
IS-J 9930
Journal ID: ISSN 1359-6454
Grant/Contract Number:  
2017YFB0703200; 51802100; 2017QNRC001; AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 170; Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ye, Beilin, Wen, Tongqi, Nguyen, Manh Cuong, Hao, Luyao, Wang, Cai-Zhuang, and Chu, Yanhui. First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics. United States: N. p., 2019. Web. doi:10.1016/j.actamat.2019.03.021.
Ye, Beilin, Wen, Tongqi, Nguyen, Manh Cuong, Hao, Luyao, Wang, Cai-Zhuang, & Chu, Yanhui. First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics. United States. doi:10.1016/j.actamat.2019.03.021.
Ye, Beilin, Wen, Tongqi, Nguyen, Manh Cuong, Hao, Luyao, Wang, Cai-Zhuang, and Chu, Yanhui. Wed . "First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics". United States. doi:10.1016/j.actamat.2019.03.021.
@article{osti_1556116,
title = {First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramics},
author = {Ye, Beilin and Wen, Tongqi and Nguyen, Manh Cuong and Hao, Luyao and Wang, Cai-Zhuang and Chu, Yanhui},
abstractNote = {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 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 nanoplate-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 MPa•m1/2, which were attributed to the solid solution strengthening mechanism and nanoplate pullout and microcrack deflection toughening mechanism.},
doi = {10.1016/j.actamat.2019.03.021},
journal = {Acta Materialia},
number = C,
volume = 170,
place = {United States},
year = {2019},
month = {3}
}

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This content will become publicly available on March 20, 2020
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