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First-principles study on stability, electronic, and mechanical properties of La–C and Ce–C binary compounds

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Abstract

The phase stability and electronic and mechanical properties of rare earth (RE) carbides (La2C3, LaC2, Ce2C3, CeC2, and CeC) were investigated using first-principles calculations based on density functional theory. The calculated equilibrium lattice constants and cell volume agree well with available experimental data. The cohesive energy and formation enthalpy of these carbides show that they are thermodynamically and mechanically stable except LaC. The strong covalent bonding exists in these compounds, and the covalent bonds are mainly determined to be RE–C and C–C bonds. The hardness of RExCy compounds is less than 10 GPa, and the bulk modulus, shear modulus, and Young’s modulus of Ce2C3 are the largest. The values of B/G (ratio of bulk modulus to shear modulus) and Poisson’s ratio indicate that all the compounds have good ductility, and the ductility of CeC is larger than others. The Debye temperature of Ce2C3 is 429.67 K, which is the highest in those of experimental compounds.

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Acknowledgements

This research was sponsored by the National Natural Science Foundation of China (Grant No. 51304053), Jiangxi University of Science and Technology Doctoral Start-up Fund (No. 3401223181), Jiangxi Provincial Education Department Project (GJJ170509), and the Open Fund Project (FMRUlab17-1, G201807) of Hubei Provincial Key Laboratory for New Processes of Ironmaking and Steelmaking, Wuhan University of Science and Technology. This work was also supported by National Supercomputing Center in Shenzhen, China.

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Authors and Affiliations

  1. School of Metallurgy and Chemical Engineering, Jiangxi University of Science and Technology, Ganzhou, 341000, Jiangxi, China

    Hui-ning Zhang & Hui-hui Xiong

  2. Key Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan, 430081, Hubei, China

    Hui-ning Zhang

  3. Hubei Provincial Key Laboratory for New Processes of Iron making and Steelmaking, Wuhan University of Science and Technology, Wuhan, 430081, Hubei, China

    Hui-ning Zhang

  4. Ganhua Security Technology Co., Ltd., Nanchang, 330001, Jiangxi, China

    Qiu-yan Wu & Zhen-ying Hu

  5. China Metallurgical Planning Net, Beijing, 100711, China

    Hui Li

  6. School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing, Beijing, 100083, China

    An-jun Xu

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  1. Hui-ning Zhang
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  2. Qiu-yan Wu
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  4. Hui Li
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Correspondence to Hui-ning Zhang or Hui-hui Xiong.

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Zhang, Hn., Wu, Qy., Hu, Zy. et al. First-principles study on stability, electronic, and mechanical properties of La–C and Ce–C binary compounds. J. Iron Steel Res. Int. 26, 771–778 (2019). https://doi.org/10.1007/s42243-019-00297-9

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  • DOI: https://doi.org/10.1007/s42243-019-00297-9

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