人工晶体学报2024，Vol.53Issue(7)：1231-1238,8.
Pnnm-CrB4的高压物理性质探究
Investigation of the Physical Properties for Pnnm-CrB4 under High Pressure
摘要
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 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,A4,A3 for shear and Ba,Bb,Bc for the directional bulk modulus were also calculated.The Vickers hardnessHvof 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.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Key words
Pnnm-CrB4/density functional theory/high pressure/elasticity modulus/ductile and brittle/elastic anisotropy/hardness/density of state分类
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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):1231-1238,8.基金项目
山西工程技术学院校级科研项目(2022006) （2022006）
