Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (06): 1347-1354.doi: 10.3866/PKU.WHXB201203301

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Molecular Dynamics Simulation of Induced Solidification Process of Pure Liquid Fe by Al2O3 Nanoparticles

LAI Li-Shan, WU Yong-Quan, SHEN Tong, ZHANG Ning, GAO Shuai   

  1. Shanghai Key Laboratory of Modern Metallurgy & Materials Processing, Shanghai University, Shanghai 200072, P. R. China
  • Received:2011-12-01 Revised:2012-03-21 Published:2012-05-17
  • Contact: WU Yong-Quan E-mail:yqwu@staff.shu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (NSFC) (50974083, 51174131), Joint Funds of NSFC-Steel, China (50774112), Shanghai“Phosphor”Science Foundation, China (07QA4021), and Creative Scientific Research Foundation of Education Commission of Shanghai, China (09YZ24).

Abstract: The molecular dynamics (MD) method has been used to simulate the solidification process of pure liquid Fe induced by a series of Al2O3 nanoparticles of different radii at three temperatures (1750, 1730 and 1710 K). The structural evolution of Al2O3 nanoparticles and the effect of these particles on the solidification process of pure Fe have been analyzed. It was found that during the solidification process, the inner structure of the Al2O3 nanoparticles remained crystalline and structural deformation only occurred in surface atoms. The CTIM-2 method showed that the solidified Fe atoms were mainly faced-centered cubic (fcc) and hexagonal closed-packed (hcp) atoms. In addition, the temperature at which solidification took place was influenced by the size of the Al2O3 nanoparticles. The orientations of the resulting Fe crystals were influenced by the extent of the drift of the Al2O3 nanoparticles.

Key words: Induced solidification, Al2O3 nanoparticle, Pure liquid Fe, Molecular dynamics simulation

MSC2000: 

  • O641