立方结构铝基金属间化合物的电子结构和力学性能材料物理与化学专业论文.docxVIP

II II Abstract Al-based intermetallic compounds have long been known to possess attractive chemical, physical, electrical, magnetic and mechanical properties that are often superior to those of ordinary metals. Therefore, they have wide application, especially, in the aerospace field, microelectronic, motorized vehicles and domestic industry. But their brittleness at room temperature has severely hampered their applications. Recent theoretical investigations have revealed that the mechanical behavior, in particular the intrinsic brittleness of intermetallics should be attributed originally to the nature of their chemical bonds or their electronic structure, although various factors may cause different embrittlement cases. However, only few researches for deeply understanding the electronic structures and mechanical properties of Al-based intermetallic compounds through the electronic structure information were introduced because of the restrict of the experimental condition. Therefore, it is crucial to investigate the electronic structures in detail in order to understand the brittleness of the alloys completely. It is well known that first principles calculations based on density functional theory is a capable way to caculate the properties of solid and surface, and predict many material qualities and their tendency of variations from microscopic view. Firstly, we carry out a systematic investigation of electronic structure and mechanical properties of typical cubic structure of Al-based intermetallic compounds (AlCu3, AlCu2Zr and AlZr3) by first principles calculations. Secondly, we report the relationship between the bulk and surface properties of ternary Al-based intermetallic compounds (AlCu2Ti, AlCu2Mn, AlCu2Zr and AlCu2Hf). The main contents of our work are: First-principles calculations were performed to study on alloying stability, electronic structure and mechanical properties of Al-based intermetallic compounds (AlCu3, AlCu2Zr and AlZr3). The calc