Structural and elastic properties of CaMg2 Laves phase by Y-parameter and Reuss-Voigt-Hill methods

4th International Conference on Applied Materials and Manufacturing Technology

材料科学;机械制造

Fu, Jia^1 ; Guo, Jukui^2 ; Bai, Hao^1 ; Lin, Weihui^3

School of Materials Science and Engineering, Xi'An Shiyou University, Xi'an

710065, China^1

Xi'An Brake Branch, AVIC Aircraft Co., LTD., Xinping

713106, China^2

International Center for Applied Mechanics, Xi'An Jiaotong University, Xi'an

710049, China^3

关键词: Crystal parameters;    Elastic properties;    First principle calculations;    Hexagonal crystal structure;    Laves-phase;    Nano scale;    Plane orientation;    Y-parameters;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/423/1/012052/pdf
DOI  :  10.1088/1757-899X/423/1/012052

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Structural, mechanical properties of CaMg2 Laves phase are investigated by the first-principle calculations and then the homogenized moduli are calculated by both the classical Reuss-Voigt-Hill estimation and a so-called Y parameter. Above all, the optimized crystal parameters are in very good agreement with the experimental data reported. Besides, elastic constants Cij are calculated, thus the shear modulus, bulk modulus, Young's modulus, Poisson's ratio are calculated to compare with the relative data in references. Contrary to Hill approach, the Y parameter enables to investigate the anisotropic characteristics and isotropic elastic properties of CaMg2 structure. By using Y parameter, we can see that Young's modulus and Poisson's ratio as a function of the compliance coefficient Sij (or elastic constants Cij) and plane orientation are distributed within a reasonable range, which are useful for the DFT study of similar hexagonal crystal structure at nanoscale.