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First-principles prediction of electronic, optical, and thermodynamic properties of c-TiAl3 with M doping (M = V, Nb, Ta)

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Abstract

In order to explore the neotype functional properties contained in transition metal elements-doped L12-type TiAl3 materials, we used the first-principles calculation method based on density functional theory (DFT) to study systematically the electronic, optical, and thermodynamic properties of c-TiAl3 with M doping (M = V, Nb, Ta). The calculation results of formation enthalpies \(\Delta H_{f}\) and the density of states showed that these seven phases are thermodynamically stable, and the order of thermodynamic stability is Ti8Al23M > c-TiAl3 > Ti7Al24M. The research of electronic properties showed that these seven phases are all metallic, and the order of conductivity is Ti8Al23M > Ti7Al24M > c-TiAl3. The research results of optical properties showed that these seven phases are also metallic. After M atoms are doped with c-TiAl3, the dielectric properties and conductivity of the doping system are improved, and the order of the dielectric properties and conductivity is consistent with the result of electronic properties. Therefore, their application potential in optoelectronic materials is extremely high. Finally, we use the quasi-harmonic Debye model to study the thermodynamic properties of these seven phases in the pressure range of 0–40 GPa and the temperature range of 0–1200 K, including heat capacity (CV, CP), thermal expansion coefficient (α), and Debye temperature (θD).

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Acknowledgements

This research was supported by the National Natural Science Foundation of China, item number (51761021, 51761020).

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Authors and Affiliations

  1. Faculty of Material Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, Yunnan, People’s Republic of China

    Liqiong Wang, Yong Cao & Shenggang Zhou

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  1. Liqiong Wang
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  2. Yong Cao
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Correspondence to Yong Cao or Shenggang Zhou.

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Wang, L., Cao, Y. & Zhou, S. First-principles prediction of electronic, optical, and thermodynamic properties of c-TiAl3 with M doping (M = V, Nb, Ta). Indian J Phys 97, 2943–2960 (2023). https://doi.org/10.1007/s12648-023-02656-5

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