Structural Characteristic and Elastic Property of ReB2 under High Pressure

Abstract

Abstract: The structural characteristic and elastic property of ReB₂ in P6₃/mmc structure (hP6-ReB₂) were computed using the pseudopotential plane-wave methods based on the density functional theory. The equilibrium structural parameters of hP6-ReB₂ were calculated and its stability was verified thermodynamically, dynamically, and mechanically. It is found that the elastic constants, aggregate moduli increase as the pressure increases, and the Poisson ratio σ of hP6-ReB₂structure shows its brittleness, and the elastic waves reveals its elastic anisotropy. In addition, the obtained Vickers hardness of hP6-ReB₂ is 38.2 GPa. The density of electronic states reveals that there is a strong covalent bond between Re-B and B-B of hP6-ReB₂, and the covalent bond increases gradually with the increase of pressure.

Key words: high hardness material, ReB₂, high pressure, structural characteristic, elastic property, hardness, density of state

CLC Number:

ZHANG Lihong, LEI Huiru. Structural Characteristic and Elastic Property of ReB₂ under High Pressure[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(12): 2255-2261.

References

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Structural Characteristic and Elastic Property of ReB₂ under High Pressure

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