Molecular dynamics simulation of heterogeneous nucleation via grain refiner inoculated in aluminium melt

Joint 5th International Conference on Advances in Solidification Processes;5th International Symposium on Cutting Edge of Computer Simulation of Solidification, Casting and Refining

土木建筑工程;计算机科学

Fujinaga, Takuya^1 ; Shibuta, Yasushi^1

Department of Materials Engineering, University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo

113-8656, Japan^1

关键词: Aluminium melts;    Computational approach;    Grain refiner;    Heterogeneous nucleation;    Molecular dynamics calculation;    Molecular dynamics simulations;    Surface orientation;    Undercooling temperature;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/529/1/012047/pdf
DOI  :  10.1088/1757-899X/529/1/012047

来源: IOP

【 摘 要 】

Since it is not straightforward to directly observe nucleation at the initial stage of solidification in experiments, investigation from computational approach is strongly desired. In this study, influence of grain refiner in heterogeneous nucleation of undercooled Al melt is investigated by molecular dynamics calculations. Particularly, we focus temperature, size of the refiner, and anisotropy in surface orientation of the grain refiner. It is confirmed that the growth rate of FCC Al at the (0001) plane is much larger than that at the other surfaces at all temperatures calculated in this study. Moreover, epitaxial growth of HCP Al appears on the surface of (101¯0) and (112¯0) planes at large undercooling temperature.