Pnnm-CrB4的高压物理性质探究

摘要/Abstract

摘要： 本文采用广义梯度近似(GGA)的PBE(Perdew-Burke-Ernzerhof)形式,利用基于密度泛函的赝势平面波法研究了四硼化铬(CrB₄)的晶体结构属性和弹性性能。计算得到的Pnnm-CrB₄平衡结构参数与现有的实验数据和其他理论结果吻合较好。另外,本文还研究了高压条件下Pnnm-CrB₄的弹性常数C_ij、体模量B、剪切模量G及弹性模量E。根据Pnnm-CrB₄在高压下的泊松比σ及B/G分析了其在高压下的韧脆性。为了详细地研究Pnnm-CrB₄的弹性各向异性,本文还计算了剪切各向异性因子A₁、A₂、A₃及线性体模量的各向异性因子B_a、B_b、B_c。同时,本文还估算了Pnnm-CrB₄的维氏硬度H_V。最后,根据Pnnm-CrB₄的态密度及分态密度详细分析了其力学及弹性性能机制。

关键词: Pnnm-CrB₄, 密度泛函理论, 高压, 弹性模量, 韧脆性, 弹性各向异性, 硬度, 态密度

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

中图分类号:

雷慧茹, 张立宏. Pnnm-CrB₄的高压物理性质探究[J]. 人工晶体学报, 2024, 53(7): 1231-1238.

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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Pnnm-CrB₄的高压物理性质探究

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

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