Advanced Magnesium Alloy Design using First Principle Calculation - Prof. Zeng Xiaoqin, School of Materials Science and Engineering
Project:  The High Efficiency Parallelizing Work of DSMC
Abstract:  Mg-base alloys have become of special interest as a light-weight structural material used for various fields. So far, great efforts have been made to develop the Mg-base alloys possessing both high-strength and sufficient ductility, which are important properties for practical utilization. So, we first use the ab initio pseudopotential density-functional method to calculate the ideal tensile and shear strengths of Al and Mg in tension and shear, which used to check the quality of the pseudopotential and the method of calculation.
Secondly, we investigate a possible mechanism of alloy solid solution strengthening, and to examine the elastic properties, strain-stress relation and tensile strength, and electronic structures of Mg-based alloys.
Thirdly, we study the precipitation hardening of Mg-based alloys. The interfacial energy and interfacial tensile strength on the β’ precipitates in binary Mg-Y and Mg-Gd alloys were calculated using first-principles calculations.
Recently a new nanocrystalline Mg97ZnY2 alloy which exhibited a high thermal stability and superior mechanical properties with a tensile yield strength of 600 MPa and elongation of 5% at room temperature was produced by rapidly solidified powder metallurgy processing. These excellent properties seem to originate not only in grain refinement but also a novel precipitate with a long period stacking ordered (LPSO) structure. So we firstly predict the crystal structure of LPSO structure, then study the ideal strength, elastic properties, stacking fault energy, and electronic structures of LPSO structure, in order to showing the mechanism of high strength and good ductility of the LPSO structure.
The four aspects above are mainly controversial topic about Mg-based alloys.

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