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现代高分辨电镜和高空间分辨分析电镜,使我们可以在纳米和原子尺度研究材料的显微结构和微区成份,从而极大地加深了我们对材料的结构与性能的理解.另一方面,随着信息技术的飞速发展,计算材料学也以前所未有的广度和深度,冲击着材料研究的模式.对显微结构的研究也是如此.材料的微结构,作为组成材料的大量原子在空间中的排列,本质上是由原子间的相互作用,即化学键决定的.借助第一原理总能与电子结构计算可给出原子间成键的详尽的信息,它在显微结构及其演变的研究中有很好的应用前景.本论文将先进电子显微术与计算材料学有机地结合起来,在从纳米、原子尺度到电子尺度等多个层次对钛基金属间化合物和陶瓷(Ti3SiC2,TiC,TiAl)的结构进行了研究.
Modern high-resolution electron microscopy and high-resolution electron microscopy enable us to investigate the microstructure and micro-domain composition of materials at both nanometer and atomic scales, greatly deepening our understanding of the structure and properties of materials. On the other hand, With the rapid development of information technology, computational materials science has also hit the mode of material research with an unprecedented breadth and depth, as well as the study of microstructures.Microstructures of materials, arrangement of a large number of atoms as constituent materials in space , Is essentially determined by the interaction between atoms, that is, the chemical bond.With the help of the first principle, the total energy and the calculation of the electronic structure can give detailed information about the inter-atomic bonding, which has been studied in the microstructure and its evolution Good application prospect.This thesis combines advanced electron microscopy and computational materials science organically, in the multi-level from the nanometer, the atomic scale to the electronic scale on the titanium-based intermetallic compounds and ceramics (Ti3SiC2, TiC, TiAl ) Structure has been studied.