First-principles study, fabrication, and characterization of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high-entropy ceramic
Abstract
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.
- Authors:
-
[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
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Ames Laboratory (AMES), 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:
- 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. https://doi.org/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. https://doi.org/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},
number = 7,
volume = 102,
place = {United States},
year = {Sun Dec 30 00:00:00 EST 2018},
month = {Sun Dec 30 00:00:00 EST 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 203 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Entropy-stabilized oxides
journal, September 2015
- Rost, Christina M.; Sachet, Edward; Borman, Trent
- Nature Communications, Vol. 6, Issue 1
Special quasirandom structures of alon
journal, January 2015
- Scott Weingarten, N.; Byrd, Edward F. C.
- Computational Materials Science, Vol. 96
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
High-entropy fluorite oxides
journal, August 2018
- Gild, Joshua; Samiee, Mojtaba; Braun, Jeffrey L.
- Journal of the European Ceramic Society, Vol. 38, Issue 10
Mechanochemical-Assisted Synthesis of High-Entropy Metal Nitride via a Soft Urea Strategy
journal, April 2018
- Jin, Tian; Sang, Xiahan; Unocic, Raymond R.
- Advanced Materials, Vol. 30, Issue 23
The phase stability and mechanical properties of Nb–C system: Using first-principles calculations and nano-indentation
journal, June 2013
- Wu, Lailei; Wang, Yachun; Yan, Zhigang
- Journal of Alloys and Compounds, Vol. 561
Lattice Vibrations Change the Solid Solubility of an Alloy at High Temperatures
journal, November 2016
- Shulumba, Nina; Hellman, Olle; Raza, Zamaan
- Physical Review Letters, Vol. 117, Issue 20
Phase stability and distortion in high-entropy oxides
journal, March 2018
- Anand, G.; Wynn, Alex P.; Handley, Christopher M.
- Acta Materialia, Vol. 146
Calculations of thermophysical properties of cubic carbides and nitrides using the Debye–Grüneisen model
journal, February 2007
- Lu, Xiao-Gang; Selleby, Malin; Sundman, Bo
- Acta Materialia, Vol. 55, Issue 4
High-temperature reactive spark plasma consolidation of TiB2–NbC ceramic composites
journal, November 2015
- Demirskyi, Dmytro; Sakka, Yoshio; Vasylkiv, Oleg
- Ceramics International, Vol. 41, Issue 9
A compound-energy model of ordering in a phase with sites of different coordination numbers
journal, March 1986
- Andersson, J. -O.; Guillermet, A. Fernandez; Hillert, M.
- Acta Metallurgica, Vol. 34, Issue 3
The effect of Ti substitution by Zr on the microstructure and mechanical properties of the cermet Ti1-xZrxC sintered by SPS
journal, March 2012
- Teber, Abdessalem; Schoenstein, Frederic; Têtard, Florent
- International Journal of Refractory Metals and Hard Materials, Vol. 31
Densification behavior and mechanical properties of spark plasma-sintered ZrC–TiC and ZrC–TiC–CNT composites
journal, November 2012
- Acicbe, Ramazan Burak; Goller, Gultekin
- Journal of Materials Science, Vol. 48, Issue 6
A Critical Evaluation of Indentation Techniques for Measuring Fracture Toughness: I, Direct Crack Measurements
journal, September 1981
- Anstis, G. R.; Chantikul, P.; Lawn, B. R.
- Journal of the American Ceramic Society, Vol. 64, Issue 9
High-entropy ceramic thin films; A case study on transition metal diborides
journal, May 2018
- Mayrhofer, P. H.; Kirnbauer, A.; Ertelthaler, Ph.
- Scripta Materialia, Vol. 149
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004
- Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
- Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
A new class of high-entropy perovskite oxides
journal, January 2018
- Jiang, Sicong; Hu, Tao; Gild, Joshua
- Scripta Materialia, Vol. 142
Microstructures and properties of high-entropy alloys
journal, April 2014
- Zhang, Yong; Zuo, Ting Ting; Tang, Zhi
- Progress in Materials Science, Vol. 61
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
An improved technique for determining hardness and elastic modulus using load and displacement sensing indentation experiments
journal, June 1992
- Oliver, W. C.; Pharr, G. M.
- Journal of Materials Research, Vol. 7, Issue 06, p. 1564-1583
Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921
- Vegard, L.
- Zeitschrift f�r Physik, Vol. 5, Issue 1
High-Entropy Alloys: A Critical Review
journal, April 2014
- Tsai, Ming-Hung; Yeh, Jien-Wei
- Materials Research Letters, Vol. 2, Issue 3
"Special points for Brillouin-zone integrations"—a reply
journal, August 1977
- Pack, James D.; Monkhorst, Hendrik J.
- Physical Review B, Vol. 16, Issue 4
Exploring the high entropy alloy concept in (AlTiVNbCr)N
journal, August 2017
- Yalamanchili, K.; Wang, F.; Schramm, I. C.
- Thin Solid Films, Vol. 636
Nanoindentation and tribology of VC, NbC and ZrC refractory carbides
journal, November 2017
- Balko, Ján; Csanádi, Tamás; Sedlák, Richard
- Journal of the European Ceramic Society, Vol. 37, Issue 14
Phase stability and hydrogen desorption in a quinary equimolar mixture of light-metals borohydrides
journal, August 2018
- Dematteis, Erika Michela; Santoru, Antonio; Poletti, Marco Gabriele
- International Journal of Hydrogen Energy, Vol. 43, Issue 34
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys
journal, October 2015
- Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke
- Nature Communications, Vol. 6, Issue 1
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Prediction of high-entropy stabilized solid-solution in multi-component alloys
journal, February 2012
- Yang, X.; Zhang, Y.
- Materials Chemistry and Physics, Vol. 132, Issue 2-3
High-Entropy Metal Diborides: A New Class of High-Entropy Materials and a New Type of Ultrahigh Temperature Ceramics
journal, November 2016
- Gild, Joshua; Zhang, Yuanyao; Harrington, Tyler
- Scientific Reports, Vol. 6, Issue 1
Research on Mechanical Characteristic of Micro-Nano Structure TaC Ceramic by Nanoindentation
journal, July 2015
- Shao, Tian Tian; Cai, Xiao Long; Wang, Jie Fang
- Advanced Materials Research, Vol. 1120-1121
Electronic-Structure Origin of Cation Disorder in Transition-Metal Oxides
journal, October 2017
- Urban, Alexander; Abdellahi, Aziz; Dacek, Stephen
- Physical Review Letters, Vol. 119, Issue 17
Synthesis and properties of (Hf1-xTax)C solid solution carbides
journal, November 2018
- Ha, Daegwon; Kim, Jiwoong; Han, Jisun
- Ceramics International, Vol. 44, Issue 16
Spark plasma sintering and mechanical behaviour of ZrC-based composites
journal, September 2008
- Sciti, D.; Guicciardi, S.; Nygren, M.
- Scripta Materialia, Vol. 59, Issue 6
Self-propagating high-temperature synthesis of single-phase binary tantalum-hafnium carbide (Ta,Hf)C and its consolidation by hot pressing and spark plasma sintering
journal, March 2018
- Kurbatkina, V. V.; Patsera, E. I.; Levashov, E. A.
- Ceramics International, Vol. 44, Issue 4
Sintering behaviour, solid solution formation and characterisation of TaC, HfC and TaC–HfC fabricated by spark plasma sintering
journal, June 2016
- Cedillos-Barraza, Omar; Grasso, Salvatore; Nasiri, Nasrin Al
- Journal of the European Ceramic Society, Vol. 36, Issue 7
Electrical properties of hard materials
journal, May 1999
- Williams, Wendell S.
- International Journal of Refractory Metals and Hard Materials, Vol. 17, Issue 1-3
(Hf 0.2 Zr 0.2 Ta 0.2 Nb 0.2 Ti 0.2 )C high‐entropy ceramics with low thermal conductivity
journal, May 2018
- Yan, Xueliang; Constantin, Loic; Lu, Yongfeng
- Journal of the American Ceramic Society, Vol. 101, Issue 10
Segregation of solute atoms (Y, Nb, Ta, Mo and W) in ZrB2 grain boundaries and their effects on grain boundary strengths: A first-principles investigation
journal, April 2017
- Dai, Fu-Zhi; Zhou, Yanchun; Sun, Wei
- Acta Materialia, Vol. 127
Theory of bonding in transition-metal carbides and nitrides
journal, October 1993
- Häglund, J.; Fernández Guillermet, A.; Grimvall, G.
- Physical Review B, Vol. 48, Issue 16
High-entropy carbide: A novel class of multicomponent ceramics
journal, December 2018
- Zhou, Jieyang; Zhang, Jinyong; Zhang, Fan
- Ceramics International, Vol. 44, Issue 17
High-Entropy Alloys: A Critical Review
text, January 2014
- Tsai, Ming-Hung; Yeh, Jien-Wei
- Taylor & Francis
High-Entropy Alloys: A Critical Review
text, January 2014
- Tsai, Ming-Hung; Yeh, Jien-Wei
- Taylor & Francis
High-entropy ceramic thin films; A case study on transition metal diborides
text, January 2018
- Mayrhofer, Paul H.; Kirnbauer, Alexander; Ertelthaler, Philipp
- arXiv
Works referencing / citing this record:
High-entropy alumino-silicides: a novel class of high-entropy ceramics
journal, September 2019
- Wen, Tongqi; Liu, Honghua; Ye, Beilin
- Science China Materials, Vol. 63, Issue 2
High-entropy ceramics
journal, February 2020
- Oses, Corey; Toher, Cormac; Curtarolo, Stefano
- Nature Reviews Materials, Vol. 5, Issue 4
Review of high entropy ceramics: design, synthesis, structure and properties
journal, January 2019
- Zhang, Rui-Zhi; Reece, Michael J.
- Journal of Materials Chemistry A, Vol. 7, Issue 39
Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation
journal, July 2019
- Zhang, Qian; Zhang, Jinyong; Li, Neng
- Journal of Applied Physics, Vol. 126, Issue 2
Dielectric properties and electrocaloric effect of high-entropy (Na 0.2 Bi 0.2 Ba 0.2 Sr 0.2 Ca 0.2 )TiO 3 ceramic
journal, November 2019
- Pu, Yongping; Zhang, Qianwen; Li, Run
- Applied Physics Letters, Vol. 115, Issue 22
One‐step synthesis of coral‐like high‐entropy metal carbide powders
journal, April 2019
- Ye, Beilin; Ning, Shanshan; Liu, Da
- Journal of the American Ceramic Society, Vol. 102, Issue 10
High‐temperature oxidation behavior of (Hf 0.2 Zr 0.2 Ta 0.2 Nb 0.2 Ti 0.2 )C high‐entropy ceramics in air
journal, August 2019
- Ye, Beilin; Wen, Tongqi; Chu, Yanhui
- Journal of the American Ceramic Society, Vol. 103, Issue 1
Synthesis of high‐purity high‐entropy metal diboride powders by boro/carbothermal reduction
journal, June 2019
- Liu, Da; Liu, Honghua; Ning, Shanshan
- Journal of the American Ceramic Society, Vol. 102, Issue 12
Two‐step synthesis process for high‐entropy diboride powders
journal, September 2019
- Feng, Lun; Fahrenholtz, William G.; Hilmas, Gregory E.
- Journal of the American Ceramic Society, Vol. 103, Issue 2
Low‐temperature molten salt synthesis of high‐entropy carbide nanopowders
journal, October 2019
- Ning, Shanshan; Wen, Tongqi; Ye, Beilin
- Journal of the American Ceramic Society, Vol. 103, Issue 3
Formation criterion for binary metal diboride solid solutions established through combinatorial methods
journal, January 2020
- Wen, Tongqi; Ye, Beilin; Liu, Honghua
- Journal of the American Ceramic Society, Vol. 103, Issue 5
Synthesis of the ternary metal carbide solid‐solution ceramics by polymer‐derived‐ceramic route
journal, January 2020
- Liu, Honghua; Du, Bin; Chu, Yanhui
- Journal of the American Ceramic Society, Vol. 103, Issue 5