DOI: 10.1063/1.5094580. Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation

Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation

10.1063/1.5094580

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

An equimolar high-entropy carbide, (TiZrHfNbTa)C, which is a face-centered-cubic-structured solid solution, was synthesized through spark plasma sintering at 1950 °C. Its electronic properties, thermodynamic stability, and mechanical properties were thoroughly investigated by well-defined density functional theory calculations. Our results show that the strong bonds of TM–C (TM = Ti, Zr, Hf, Nb, Ta) in (TiZrHfNbTa)C lead to excellent mechanical properties relative to those of TaC, the solid-solution template, and limited lattice distortion, making its electronic structure similar to those of the constituent carbides. Calculated Young’s modulus (495 GPa) matches the experimental measurement data (479 GPa) well. This work provides insight into high-entropy (TiZrHfNbTa)C on an electronic scale and paves the way for the design of novel high-entropy carbides.

Bibliography

Zhang, Q., Zhang, J., Li, N., & Chen, W. (2019). Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation. Journal of Applied Physics, 126(2).

Authors 4

Qian Zhang (first)
Jinyong Zhang (additional)
Neng Li (additional)
Wenjie Chen (additional)

References 35 Referenced 24

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10.1038/ncomms9485 / Nat. Commun. (2015)
10.1557/mrc.2018.184 / MRS Commun. (2018)
10.1016/j.matlet.2018.01.111 / Mater. Lett. (2018)
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10.1016/j.actamat.2017.12.037 / Acta Mater. (2018)
10.1039/C6TA03249D / J. Mater. Chem. A (2016)
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10.1007/s10853-018-2168-9 / J. Mater. Sci. (2018)
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Dates

Type	When
Created	6 years, 1 month ago (July 8, 2019, 9:04 a.m.)
Deposited	2 years, 2 months ago (June 24, 2023, 11:51 p.m.)
Indexed	4 weeks, 2 days ago (July 30, 2025, 7:13 a.m.)
Issued	6 years, 1 month ago (July 8, 2019)
Published	6 years, 1 month ago (July 8, 2019)
Published Online	6 years, 1 month ago (July 8, 2019)
Published Print	6 years, 1 month ago (July 14, 2019)

Funders 3

National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards2
1. 11604249
2. 51502220,51521001,51672197
Ministry of Science and Technology of the People’s Republic of China 10.13039/501100002855 Ministry of Science and Technology of the People's Republic of China
Region: Asia
gov (National government)
Labels6
1. Chinese Ministry of Science and Technology
2. Ministry of Science & Technology, People Republic of China
3. 中华人民共和国科学技术部
4. Ministry of Science and Technology (China)
5. State Science and Technology Commission
6. MOST
Awards1
1. 2015DFR50650
Fok Ying Tung Education Foundation 10.13039/501100010261
Region: Asia
pri (Trusts, charities, foundations (both public and private))
Labels1
1. FYTEF
Awards1
1. 161008

BibTeX

@article{Zhang_2019, title={Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation}, volume={126}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.5094580}, DOI={10.1063/1.5094580}, number={2}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Zhang, Qian and Zhang, Jinyong and Li, Neng and Chen, Wenjie}, year={2019}, month=jul }

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