合金元素影响镁合金弹性性能的第一性原理计算研究

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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.

Key words： alloying elements magnesium alloys first-principle elastic properties

Published: 05 July 2019

CLC number:

TG146.2

About author:: Xi Zhao received her master degree in School of Phy-sics from Northwest University in 2017. In the same year, she worked at the Center of Biomaterials of the Northwest Institute for Nonferrous Metal Research, mainly engaged in theoretical research related to the design of biomedical metal materials.Zhentao Yu Professor, the deputy chief engineer of the Northwest Institute for Nonferrous Metal Research and the director of the Center of Biomaterials. He is currently a Ph.D. supervisor at Northeastern University and Xi’an University of Architecture and Technology. He mainly engaged in titanium, magnesium, zinc and other biomedical metal materials design, proces-sing, surface modification, medical device development and other applied basic research. He has hosted and participated in more than 40 national scientific research projects such as 863, 973, science and technology support, NSFC, and international coo-peration of the Ministry of Science and Technology. He has won 11 provincial and ministerial awards, 88 patents, 4 monographs, and more than 220 papers. He was awarded the title of top talents in the key areas of Shaanxi Province (natural sciences) and the “Technology Innovation Leading Ta-lents of Special Support Program”. He is a project review expert for the “National Key R & D Program”, NSFC, “Young Thousand People” of the Central Organization Department, and China Postdoctoral Fund. He is also the executive director of the China Biomaterials Society and the vice chairman of the Medical Metal Materials Branch of the China Biomaterials Society.

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	ZHAO Xi
	YU Zhentao
	ZHENG Jiming
	YU Sen
	WANG Chang

Cite this article:

ZHAO Xi,YU Zhentao,ZHENG Jiming, et al. First-principles Study on Alloying Effect on Elastic Properties of Mg Alloy[J]. Materials Reports, 2019, 33(z1): 293-296.

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http://www.mater-rep.com/EN/ OR http://www.mater-rep.com/EN/Y2019/V33/Iz1/293

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