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<p>In this work, we investigated the structural, electronic, mechanical, and thermal properties of cubic M<sub>23</sub>B<sub>6</sub> (M = Fe, Co, Ni) borides using first-principles calculations. All compounds, crystallizing in the Fm3̅m space group, exhibit good agreement with existing experimental and theoretical lattice parameters. Thermodynamically, Co<sub>23</sub>B<sub>6</sub> shows the strongest stability, evidenced by its more negative formation enthalpy and binding energy, alongside dynamic stability confirmed by phonon dispersion. Electronic structure calculations reveal a pronounced charge transfer from the metal atoms to boron, with Co<sub>23</sub>B<sub>6</sub> possessing the shortest metal–boron bonds and the highest hardness. Elastic property assessment shows that Fe<sub>23</sub>B<sub>6</sub> exhibits the most significant elastic anisotropy, whereas Co<sub>23</sub>B<sub>6</sub> and Ni<sub>23</sub>B<sub>6</sub> are comparatively isotropic. Analysis of the thermal properties indicates that Co<sub>23</sub>B<sub>6</sub> has the highest Debye temperature and the largest lattice thermal conductivity; the thermal conductivity of all three borides gradually decreases with increasing temperature, while the sound velocity distribution displays clear anisotropy. These findings provide valuable guidance for designing high-performance boride-based materials in mechanical and thermal applications.</p>

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Investigation into the Electronic, Elastic, and Thermal Properties of M23B6 (M = Fe, Co, and Ni) Borides

  • 期刊论文

  • 发表日期：

    2025年12月15日

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  • Yuting Liu,
  • Lishi Ma,
  • Yonghua Duan,
  • Lin Su,
  • Linhui Su,
  • Shunbin Li

摘要

In this work, we investigated the structural, electronic, mechanical, and thermal properties of cubic M23B6 (M = Fe, Co, Ni) borides using first-principles calculations. All compounds, crystallizing in the Fm3̅m space group, exhibit good agreement with existing experimental and theoretical lattice parameters. Thermodynamically, Co23B6 shows the strongest stability, evidenced by its more negative formation enthalpy and binding energy, alongside dynamic stability confirmed by phonon dispersion. Electronic structure calculations reveal a pronounced charge transfer from the metal atoms to boron, with Co23B6 possessing the shortest metal–boron bonds and the highest hardness. Elastic property assessment shows that Fe23B6 exhibits the most significant elastic anisotropy, whereas Co23B6 and Ni23B6 are comparatively isotropic. Analysis of the thermal properties indicates that Co23B6 has the highest Debye temperature and the largest lattice thermal conductivity; the thermal conductivity of all three borides gradually decreases with increasing temperature, while the sound velocity distribution displays clear anisotropy. These findings provide valuable guidance for designing high-performance boride-based materials in mechanical and thermal applications.