Citation: LAI Li-Shan, WU Yong-Quan, SHEN Tong, ZHANG Ning, GAO Shuai. Molecular Dynamics Simulation of Induced Solidification Process of Pure Liquid Fe by Al₂O₃ Nanoparticles[J]. Acta Physico-Chimica Sinica, ;2012, 28(06): 1347-1354. doi: 10.3866/PKU.WHXB201203301 shu

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

1.
Shanghai Key Laboratory of Modern Metallurgy & Materials Processing, Shanghai University, Shanghai 200072, P. R. China

Received Date: 1 December 2011
Available Online: 30 March 2012
Fund Project: 国家自然科学基金(50974083, 51174131) (50974083, 51174131) 国家自然科学基金钢铁联合基金(50774112) (50774112) 上海市青年科技启明星计划(07QA4021) (07QA4021)上海市教育委员会科研创新计划(09YZ24)资助项目 (09YZ24)

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 hexa nal 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.
- Induced solidification,
- Al2O3 nanoparticle,
- Pure liquid Fe,
- Molecular dynamics simulation
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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