Journal of Synthetic Crystals, Volume. 50, Issue 12, 2255(2021)
Structural Characteristic and Elastic Property of ReB2 under High Pressure
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.
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ZHANG Lihong, LEI Huiru. Structural Characteristic and Elastic Property of ReB2 under High Pressure[J]. Journal of Synthetic Crystals, 2021, 50(12): 2255
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Received: Aug. 16, 2021
Accepted: --
Published Online: Feb. 15, 2022
The Author Email: ZHANG Lihong (207274060@163.com)
CSTR:32186.14.