立方结构镁合金的力学与阻燃性质-凝聚态物理专业论文.docxVIP

Abstract Magnesium alloys as lightweight structural materials have received increasing attention in the microelectronic, automotive and aerospace industries. However, the application of Mg-based alloys is still limited. Its poorer mechanical properties than those of aluminum alloy are the one reason, and the other important factor is that magnesium alloys are easily burnt especially at high temperatures. Therefore, much effort has been recently devoted to improve the properties of Mg-based alloys. Recent experiments show that it is possible to get excellent mechanical properties, as well as good ignition-proof performance, by addition of rare earth (RE) elements, which have high solid solubility in Mg-based alloys. However, research on RE magnesium alloys has so far been focused only on experiments, and the mechanism as to why the earth elements can improve the mechanical and ignition behavior of Mg-based alloys is still not clear. First-principles calculations have become an important tool for the accurate study of the electronic structures and mechanical properties of solids, as well as the study of oxidation in metal surfaces. Firstly, we report a systematic investigation of the structural, electronic and elastic properties of typical cubic precipitates of Mg-based alloys (Mg3Gd, Mg3Gd0.5Y0.5, Mg3Zn3Y2, Mg17Al12 and Mg24Y5) by first-principles calculations. Secondly, we carry out a systematic first-principles study on the structural and electronic properties of oxygen adsorption on the Mg3Nd (001) surface. The main contents of our work are: First-principles calculations were performed to study structural, elastic and electronic properties of typical face-centered cubic (fcc) precipitates of Mg-based alloys (Mg3Gd, Mg3Gd0.5Y0.5 and Mg3Zn3Y2). The calculated results show that the substitution of part of the Gd with Y in Mg3Gd leads to a slight decrease in the cell volume (0.35%). The calculated negative formation enthalpies and the cohesive energies show that thes