Journal of Synthetic Crystals, Volume. 53, Issue 7, 1231(2024)
Investigation of the Physical Properties for Pnnm-CrB4 under High Pressure
The crystal structure and elastic properties of chromium tetraboride ( CrB4 ) were investigated by pseudopotential plane-wave methods within the Perdew-Burke-Ernzerhof ( PBE) form of generalized gradient approximation ( GGA). The calculated equilibrium structural parameters of Pnnm-CrB4 are in good agreement with the available experimental data and other theoretical results. Moreover, the elastic constants Cij, bulk modulus B, shear modulus G and elastic modulus E under high pressure were calculated, and the toughness and brittleness of Pnnm-CrB4 under high pressure were analyzed with the Poisson ratio σ and B/ G. To study the elastic anisotropy of Pnnm-CrB4 in detail, the anisotropic factors A1 ,A2 ,A3 for shear and Ba , Bb, Bc for the directional bulk modulus were also calculated. The Vickers hardness HV of Pnnm-CrB4 was estimated at the same time. Finally, the total and partial density of states of Pnnm-CrB4 under high pressure were studied so as to have a better understanding of the mechanical and elastic properties of Pnnm-CrB4 .
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LEI Huiru, ZHANG Lihong. Investigation of the Physical Properties for Pnnm-CrB4 under High Pressure[J]. Journal of Synthetic Crystals, 2024, 53(7): 1231
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Received: Feb. 17, 2024
Accepted: --
Published Online: Aug. 22, 2024
The Author Email: LEI Huiru (leihuiru1988@163.com)
CSTR:32186.14.