Pnnm-CrB4的高压物理性质探究
Investigation of the Physical Properties for Pnnm-CrB4 under High Pressure
雷慧茹 1张立宏1
作者信息
- 1. 山西工程技术学院基础教学部,阳泉 045000
- 折叠
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Cij、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Q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、43及线性体模量的各向异性因子Ba、Bb、Bc.同时,本文还估算了 Pnnm-CrB4的维氏硬度Hv.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.
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引用本文复制引用
基金项目
山西工程技术学院校级科研项目(2022006)
出版年
2024
国家科技期刊平台
NSTL
万方数据