Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation
2
System Design Institute of Hubei Areospace Technology Academy 2 , Wuhan 430040, China
|
Publication type: Journal Article
Publication date: 2019-07-08
scimago Q2
wos Q3
SJR: 0.580
CiteScore: 5.1
Impact factor: 2.5
ISSN: 00218979, 10897550
General Physics and Astronomy
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.
Found
Nothing found, try to update filter.
Found
Nothing found, try to update filter.
Top-30
Journals
|
1
2
3
4
|
|
|
Ceramics International
4 publications, 13.33%
|
|
|
Journal of the European Ceramic Society
3 publications, 10%
|
|
|
Journal of Applied Physics
1 publication, 3.33%
|
|
|
Frontiers in Materials
1 publication, 3.33%
|
|
|
Vacuum
1 publication, 3.33%
|
|
|
Nature Reviews Materials
1 publication, 3.33%
|
|
|
Acta Materialia
1 publication, 3.33%
|
|
|
Journal of Physics Condensed Matter
1 publication, 3.33%
|
|
|
Scripta Materialia
1 publication, 3.33%
|
|
|
Advanced Energy Materials
1 publication, 3.33%
|
|
|
Journal of the American Ceramic Society
1 publication, 3.33%
|
|
|
Inorganic Materials
1 publication, 3.33%
|
|
|
Annual Review of Materials Research
1 publication, 3.33%
|
|
|
Powder Metallurgy аnd Functional Coatings
1 publication, 3.33%
|
|
|
International Journal of Self-Propagating High-Temperature Synthesis
1 publication, 3.33%
|
|
|
Russian Metallurgy (Metally)
1 publication, 3.33%
|
|
|
Doklady Physical Chemistry
1 publication, 3.33%
|
|
|
Computational Materials Science
1 publication, 3.33%
|
|
|
International Journal of Refractory Metals and Hard Materials
1 publication, 3.33%
|
|
|
Materials Today Communications
1 publication, 3.33%
|
|
|
Composite Structures
1 publication, 3.33%
|
|
|
Inorganic Chemistry
1 publication, 3.33%
|
|
|
Russian Chemical Reviews
1 publication, 3.33%
|
|
|
ACS applied materials & interfaces
1 publication, 3.33%
|
|
|
1
2
3
4
|
Publishers
|
2
4
6
8
10
12
14
16
|
|
|
Elsevier
15 publications, 50%
|
|
|
Pleiades Publishing
4 publications, 13.33%
|
|
|
Wiley
2 publications, 6.67%
|
|
|
American Chemical Society (ACS)
2 publications, 6.67%
|
|
|
AIP Publishing
1 publication, 3.33%
|
|
|
Frontiers Media S.A.
1 publication, 3.33%
|
|
|
Springer Nature
1 publication, 3.33%
|
|
|
IOP Publishing
1 publication, 3.33%
|
|
|
Annual Reviews
1 publication, 3.33%
|
|
|
National University of Science & Technology (MISiS)
1 publication, 3.33%
|
|
|
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii
1 publication, 3.33%
|
|
|
2
4
6
8
10
12
14
16
|
- We do not take into account publications without a DOI.
- Statistics recalculated weekly.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
30
Total citations:
30
Citations from 2024:
12
(40%)
Cite this
GOST |
RIS |
BibTex |
MLA
Cite this
GOST
Copy
Zhang Q. et al. Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation // Journal of Applied Physics. 2019. Vol. 126. No. 2. p. 25101.
GOST all authors (up to 50)
Copy
Zhang Q., Zhang J., Li N., Chen W. Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation // Journal of Applied Physics. 2019. Vol. 126. No. 2. p. 25101.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1063/1.5094580
UR - https://doi.org/10.1063/1.5094580
TI - Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation
T2 - Journal of Applied Physics
AU - Zhang, Qian
AU - Zhang, Jinyong
AU - Li, Neng
AU - Chen, Wenjie
PY - 2019
DA - 2019/07/08
PB - AIP Publishing
SP - 25101
IS - 2
VL - 126
SN - 0021-8979
SN - 1089-7550
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2019_Zhang,
author = {Qian Zhang and Jinyong Zhang and Neng Li and Wenjie Chen},
title = {Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation},
journal = {Journal of Applied Physics},
year = {2019},
volume = {126},
publisher = {AIP Publishing},
month = {jul},
url = {https://doi.org/10.1063/1.5094580},
number = {2},
pages = {25101},
doi = {10.1063/1.5094580}
}
Cite this
MLA
Copy
Zhang, Qian, et al. “Understanding the electronic structure, mechanical properties, and thermodynamic stability of (TiZrHfNbTa)C combined experiments and first-principles simulation.” Journal of Applied Physics, vol. 126, no. 2, Jul. 2019, p. 25101. https://doi.org/10.1063/1.5094580.