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Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO2 ceramics

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Abstract

The mechanical and thermodynamic properties of β and α structures of SiC and also monoclinic and cubic structures of ZrO2 have been considered via first-principles investigations based on the ultrasoft pseudopotential plane-wave DFT method. The calculated lattice constants, elastic constants, and mechanical properties of all the structures are in agreement with earlier DFT works and experimental reports, which show that the applied method is applicable. Also, the pressure-dependency performances of thermodynamic and mechanical properties of cubic structures of ZrO2 and SiC, from 0 to 50 Gpa pressure, have been studied. The obtained elastic constants and mechanical properties of both structures increase with the enhancement of pressure. These results show that SiC is more difficult to be compacted as pressure increases. The thermodynamic properties of these structures show that variations of thermodynamic properties with temperature and pressure for ZrO2 are slightly higher than SiC.

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All data generated or analyzed during this study are included in this published article.

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Acknowledgements

The present study was carried out in the Iranian Center for Quantum Technologies (ICQTs). We would like to thank the Development and Application of New Technologies Company (TAKFAN) for their support.

Code availability

Quantum Espresso was used that is free.

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Authors and Affiliations

  1. Iranian Center for Quantum Technologies (ICQTs), Tehran, Iran

    Samaneh Bagheri Novir

  2. Nuclear Science and Technology Research Institute (NSTRI), Tehran, Iran

    Mohammad Reza Aram

Authors
  1. Samaneh Bagheri Novir
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  2. Mohammad Reza Aram
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection, and analysis were performed by Samaneh Bagheri Novir. The first draft of the manuscript was written by Samaneh Bagheri Novir and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript. Conceptualization: Samaneh Bagheri Novir; methodology: Samaneh Bagheri Novir; formal analysis and investigation: Samaneh Bagheri Novir; writing—original draft preparation: Samaneh Bagheri Novir; writing—review and editing: Samaneh Bagheri Novir, Mohammad Reza Aram; supervision: Mohammad Reza Aram.

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Correspondence to Samaneh Bagheri Novir.

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Novir, S.B., Aram, M.R. Quantum mechanical investigations of mechanical and thermodynamic properties of SiC and ZrO2 ceramics. J Mol Model 27, 269 (2021). https://doi.org/10.1007/s00894-021-04878-y

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  • DOI: https://doi.org/10.1007/s00894-021-04878-y

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