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Liu et al. J Mater Inf 2023;3:17 Journal of
DOI: 10.20517/jmi.2023.19
Materials Informatics

Research Article Open Access

Effects of solutes on thermodynamic properties of
(TMZrU)C (TM = Ta, Y) medium-entropy carbides: a

first-principles study

1,2
3
3
1,2
1,2
1,2
Ya Liu , Yonghong Lu , William Yi Wang 1,2,* , Jia Li , Ying Zhang , Junlei Yin , Xiaoqiang Pan ,
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4,*
Xingyu Gao , Yong Chen , Haifeng Song , Jinshan Li 1,2,*
1
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, Shaanxi, China.
2
Innovation Center, NPU Chongqing, Chongqing 401135, China.
3
Nuclear Power Institute of China, Chengdu 610213, Sichuan, China.
4
Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100094, China.
* Correspondence to: Prof. William Yi Wang, Prof. Jinshan Li, State Key Laboratory of Solidification Processing, Northwestern
Polytechnical University, 127 West Youyi Road, Beilin District, Xi’an 710072, Shaanxi, China. E-mail: wywang@nwpu.edu.cn;
ljsh@nwpu.edu.cn; Prof. Xingyu Gao, Laboratory of Computational Physics, Institute of Applied Physics and Computational
Mathematics, Fenghao East Road No. 2, Haidian District, Beijing 100094, China. E-mail: gao_xingyu@iapcm.ac.cn
How to cite this article: Liu Y, Lu Y, Wang WY, Li J, Zhang Y, Yin J, Pan X, Gao X, Chen Y, Song H, Li J. Effects of solutes on
thermodynamic properties of (TMZrU)C (TM = Ta, Y) medium-entropy carbides: a first-principles study. J Mater Inf 2023;3:17.
https://dx.doi.org/10.20517/jmi.2023.19
Received: 15 May 2023 First Decision: 14 Jul 2023 Revised: 7 Aug 2023 Accepted: 15 Aug 2023 Published: 22 Aug 2023
Academic Editor: Xingjun Liu Copy Editor: Dong-Li Li Production Editor: Dong-Li Li
Abstract
High entropy carbide ceramics have garnered significant interest as a novel class of ultra-high temperature and
superhard metallic materials. In the present work, a comparative investigation was conducted for the first time on
the stability, mechanical, and thermodynamic properties of two medium entropy carbides (MECs), (TaZrU)C and
(YZrU)C, using high-throughput first-principles calculations. Additionally, data from groups IV and V transition
metal monocarbides were employed for comparison. The temperature-dependent thermodynamic properties,
including bulk modulus (B), constant volume/constant pressure heat capacity (Cv/Cp), Gibbs free energy, volume,
entropy, and thermal conductivity, were evaluated using the Debye-Gruneisen model. The results demonstrate that
(TaZrU)C and (YZrU)C exhibit similar trends in their thermodynamic properties, with (YZrU)C displaying slightly
superior performance as the temperature rises. This work provides valuable insights into the design of innovative
high entropy fuels, holding significant implications for the advancement of MEC ceramic fuels in advanced nuclear
power systems and nuclear thermal propulsion systems.
Keywords: Medium entropy carbide ceramics, first-principles calculations, thermodynamic properties, transition
metal monocarbides, nuclear thermal propulsion (NTP) systems

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