MOLECULAR DYNAMICS SIMULATION OF STRUCTURAL CHANGES OF LIQUID Fe3Al
(1.College of Materials Science and EngineeringShandong University of Technology, Jinan 250061, P. R. China
2.Institute of Metal Research,Chinese Academy of Sciences, Shenyang110015, P. R. China)
2.Institute of Metal Research,Chinese Academy of Sciences, Shenyang110015, P. R. China)
Abstract: The relationship between the pair distributed functiong(r) of Fe3Al and the temperature under rapid solidification was studied by the molecular dynamic method, it was found that the second peak of g(r) of Fe3Al has been split and an amorphism appeared in the liquid. The changes of clusters was investigated by the pair analysis technology, the changes of the orientational order parameters and bond pairs demonstrate that during transforming the liquid to the amorphism,the group of structure has been changed indeed, amorphism is not the freezing liquid.
Key words: tight binding potential rapid solidification molecular dynamics