| Issue |
MATEC Web Conf.
Volume 88, 2017
2016 International Conference on Biomaterials, Nanomaterials and Composite Materials (CBNCM 2016)
|
|
|---|---|---|
| Article Number | 03003 | |
| Number of page(s) | 7 | |
| Section | Chapter 3: Physical Properties of Materials | |
| DOI | https://doi.org/10.1051/matecconf/20178803003 | |
| Published online | 09 December 2016 | |
Electronic and Elastic Properties of CaMg2 Alloy Phase under Various Pressures by Density Functional Theory
1 Department of Material Chemistry, Southern University of Science and Technology, Shenzhen 518055, China
2 School of Mechanics College, Taiyuan University of Technology, Taiyuan 030024, China
a Corresponding author: fuj@sustc.edu.cn
The influencing effect of pressure on structural, elastic and electronic properties of CaMg2 Laves phase is mainly investigated. The optimized structural parameters at zero pressure are a = b = 6.250Å, c = 10.101Å, which has good agreement with the experimental and theoretical values. The elastic constants are calculated, and then the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy factor are determined. The results show that the applied pressure is beneficial to the elastic properties of CaMg2. The analysis of electronic density of states (DOS) and Mulliken electron population reveal the bonding characteristics in CaMg2 crystal. Finally, the Debye temperatures under different pressures are obtained from the average sound velocity.
© The Authors, published by EDP Sciences, 2017
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