Investigation of the Physical Properties for Pnnm-CrB4 under High Pressure

Abstract

Abstract: 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 C_ij, 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 B_a, B_b, B_c for the directional bulk modulus were also calculated. The Vickers hardness H_V 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.

Key words: Pnnm-CrB₄, density functional theory, high pressure, elasticity modulus, ductile and brittle, elastic anisotropy, hardness, density of state

CLC Number:

LEI Huiru, ZHANG Lihong. Investigation of the Physical Properties for Pnnm-CrB₄ under High Pressure[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1231-1238.

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Investigation of the Physical Properties for Pnnm-CrB₄ under High Pressure

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