摘要
通过广义梯度近似密度泛函理论优化了不同氧化锆相的晶体结构参数,使用VASP软件包计算了不同氧化锆相零压下的弹性常数.根据Vogit-Recuss-Hill方法,确定了单斜相和四方相氧化锆的剪切模量、体积模量、杨氏模量和泊松比等弹性力学性质,并单独对材料的各向异性进行了详细的研究.通过分析发现:在四方相向单斜相相变过程中,其弹性常数均有不同程度的提高,这意味着ZrO_(2)在相变过程中其各个方向上的抵抗外界应力的能力得到了提高.通过对相变过程中各向异性3D和2D图的研究发现,3D杨氏模量、剪切模量均有像球形转变的倾向,说明在相变过程中其系统的抗压或抗拉以及材料抵抗切应力的能力得到提升.
The crystal structure parameters of different zirconia phases were optimized by generalized gradient approximate density functional theory,and the elastic constants of different zirconia phases under zero pressure were calculated by VASP software package.According to Vogit-Reuss-Hill method,the elastic properties of monoclinic and tetragonal zirconia,such as shear modulus,bulk modulus,Young’s modulus and Poisson’s ratio,were determined,and the anisotropy of the material was studied in detail.It is found that the elastic constants are improved in varying degrees during the transition from tetragonal phase to monoclinic phase,which means that the ability of ZrO_(2)to resist external stress in all directions is improved.Through the study of three-dimensional and two-dimensional anisotropic diagrams in the process of phase transformation,it is also found that the three-dimensional Young’s modulus and shear modulus have the tendency of spherical transformation,indicating that the compressive or tensile strength of the system and the ability of the material to resist shear stress are improved in the process of phase transformation.
作者
姜合群
钟金豹
JIANG Hequn;ZHONG Jinbao(Mechanical Engineering School,Inner Mongolia University of Science and Technology,Baotou 014010,China)
出处
《内蒙古科技大学学报》
CAS
2022年第4期307-312,共6页
Journal of Inner Mongolia University of Science and Technology
基金
内蒙古自治区自然科学基金资助项目(2018MS05042)
关键词
氧化锆
第一性原理
弹性常数
力学性质
相变增韧
各向异性
zirconia
first principles
elastic constant
mechanical properties
phase transformation toughening
anisotro
