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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation

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Abstract

Context

This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Methods

We employed the Vienna ab initio Simulation software (VASP) to perform computations based on density functional theory (DFT). Our approach incorporated both the projector augmented wave (PAW) and PW91 general gradient approximation (GGA) methods within the local density approximation (LDA).

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Data availability

The datasets can be obtained from the corresponding author, through email request. Reasonable request.

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Acknowledgements

The authors would like to thank Anbar University for providing necessary facilities to complete this work.

Funding

This work is supported by a grant of Anbar University.

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Authors and Affiliations

  1. Electrical Engineering, University of Anbar, Ramdi, Iraq

    Ehsan H. Sabbar

  2. Department of Medical Physics, Al-Karkh University of Science, Baghdad, Iraq

    Hazim A. Al-Zubaidi

  3. Madent Alelem University College, Baghdad, Iraq

    Aous H. Kurdi

  4. Department of Physics, College of Science, University of Baghdad, Baghdad, Iraq

    Isam M. Ibrahim & Iftikhar M. Ali

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  1. Ehsan H. Sabbar
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  2. Hazim A. Al-Zubaidi
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  3. Aous H. Kurdi
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Contributions

E.S. contributed to the carry out the simulations and formal analyses. E.S. and H.A. did writing original draft, and writing the manuscript. E.S and A.K. were responsible for calculations, and making the graphs, I.A. and I.I were responsible for editing the paper.

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Correspondence to Ehsan H. Sabbar.

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Sabbar, E.H., Al-Zubaidi, H.A., Kurdi, A.H. et al. Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation. J Mol Model 29, 302 (2023). https://doi.org/10.1007/s00894-023-05698-y

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