First-principles Study on Alloying Effect on Elastic Properties of Mg Alloy
ZHAO Xi1,2, YU Zhentao1,2, ZHENG Jiming3, YU Sen1,2, WANG Chang1,2
1 Northwest Institute for Nonferrous Metal Research, Xi’an 710016 2 Shaanxi Key Laboratory of Medical Metal Materials, Xi’an 710016 3 School of Physics, Northwest University, Xi’an 710069
Abstract: In the present study, we systematically investigated the effect of the biocompatible alloying elements (Zn, Cu, Ca, Sr, Mn, Ag, Si, Zr) on the crystal structure and elastic properties of magnesium alloys using first principle calculations based on the density functional theory (DFT). The lattice parameters and independent elastic constants were calculated after optimization. In particular, the general elastic properties such as bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν and anisotropy A of Mg alloys were analyzed in detail. The calculation results showed that the Ca and Sr elements can effectively improve the theoretical strength of Mg alloys, and the Mg-Si and Mg-Mn alloys with the small c/a ratio both have the lower anisotropy. The ductility of Mg alloys can be promoted by Zn, Cu, Ag and Zr elements. Our research provides a theoretical basis for the alloying design of biodegradable magnesium alloys.
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