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Prediction of the pressure-induced phase transition, mechanical properties, and electronic structures for ScB4 via first principle calculations

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Abstract

The structural phase transition, phase stability, mechanical properties, and electronic structures of ScB4 are investigated in the pressure range of 0–100 GPa via first principle calculations. A new ground-state structure P4/mbm is discovered by the structural substitution for ScB4, where the P4/mbm phase transforms to Cmcm at 4.8 GPa and the Cmcm phase transforms to Pnma at 8.7 GPa, respectively. The conical structure of Sc–B–Sc and the annular structure of B facilitate the structural stability and mechanical properties of ScB4. The P4/mbm, Cmcm and Pnma phases of ScB4 are thermodynamically, dynamically and mechanically stable in accordance with the calculated formation enthalpies, phonon dispersions and elastic constants, respectively. The establishment of new convex hull diagrams has driven the development of stable structures of compounds in the Sc-B system. Both the Cmcm and Pnma phases of ScB4 are hard phases with Vickers hardness of 35.0 and 31.4 GPa at ambient and high pressures, respectively. The electronic structures of ScB4 are calculated adopting the GGA + U approach, which exhibits metallic properties at both zero and high pressures. The density of states, electron localization function and valence electron density (VED) demonstrate that the Cmcm and Pnma phases of ScB4 have stronger B–B and B–Sc covalent bonds as well as higher VED, which lead to their high hardness.

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Acknowledgements

This work was supported by the Innovation Fund Project of Colleges and Universities in Gansu Province (No. 2020A-039), the Key Natural Science Foundation of Gansu Province (No. 20JR5RA427), the Natural Science Foundation for Distinguished Young Scholars of Gansu Province (No. 145RJDA323), the Key Talent Foundation of Gansu Province (No. 2020RCXM100), and the Industrial Support and Guidance Project of Colleges and Universities of Gansu Province (No. 2021CYZC-07).

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  1. School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou, 730070, China

    Yong-Ming Zhang, Meng-Ru Chen, Ting Song, Jun-Hong Tian, Zi-Jiang Liu & Xiao-Wei Sun

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Zhang, YM., Chen, MR., Song, T. et al. Prediction of the pressure-induced phase transition, mechanical properties, and electronic structures for ScB4 via first principle calculations. Appl. Phys. A 128, 600 (2022). https://doi.org/10.1007/s00339-022-05717-4

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