镁合金中典型Laves相结构、电子和热力学性质的第一性原理研究-材料加工工程专业毕业论文.docxVIP

Abs Abstract I III ABSTRACT Laves phases with topologically close-packed structures are the most abundant intermetallic compound class. Laves phase exhibits a lot of exceptional functional properties, such as excellent corrosion and creep resistance, magnetic and electrical properties, which allows it to be served as magnetic materials, magneto-optical materials, hydrogen storage materials, etc. There exist three different types of Laves phase, including the cubic C15 (MgCu2), hexagonal C14 (MgZn2), and double-hexagonal C36 (MgNi2) according to the difference of the particular stacking in the same four-layered structural units. Numerous experimental and theoretical studies have been performed to study the physical properties of MgCu2 and MgZn2 at room temperature and normal pressure, but the attempts under high pressure have not yet been reported. As known that the pressure can change the interaction potentials between atoms inside the solid material, then forming new target material with novel physical and chemical properties. Furthermore, the exiting of MgCu2 and MgZn2 precipitates in magnesium alloys which can improve their microstructures and mechanical properties. In this work, we present a detailed theoretical study of the structural, electronic and thermodynamic properties of MgCu2 and MgZn2 Laves phases under high pressure within the framework of DFT. In order to accelerate the achievement of Materials Genome Project, the present results can make help for the establishment of material database. Firstly, the ground-state properties of MgCu2 and MgZn2 are generated after geometry optimization. Then, we calculate the physical properties of MgCu2 and MgZn2 under different pressures. The detailed work has been given in the following: The optimized lattice constants of MgCu2 show better agreement with the experimental data and other theoretical values. Results show that the single-crystal elastic constants and mechanical moduli of MgCu2 increase monotonically with