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Metallic glass (MGs) has many unique properties such as low density, low Young's modulus, and so on. These unique physical and mechanical properties attract much attention on their application in manufacturing production. While, structural proper‐ ties such as complete absence of the long‐range order and most MGs are consist of equal or more than ternary constituent which complex factors make that the atomic level structure of metallic glass still have not well known by researchers. The limited methods and data sets obtained by experiment make the acknowledge in uncovering atomic structure of melt states of alloy, and the supercooled liquid about the alloy is absent as well. These messages are important to improve and increase the understanding of MGs, as we know that glasses are essentially frozen liquid made by quenching of their high‐ temperature melts. Computer simulation method is an useful tool to obtain structure messages of melt and the supercooled liquid. The static, dynamical properties as a function of temperature can also be investigated by ab initio MD simulation. The atomic level rearrangement consists of both local topological structure change and chemical reordering and evolution of electronic properties of the Al87Ni7Nd6 and Ca50Mg20Cu30 alloy during the glass transition process is investigated, and the discussion of the results is given in this chapter.

Structure of the Metallic Glass and Evolution of Electronical Properties during Glass Transition in Atomic Level