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
1. [1]
  (1) Zhang, Q.; Cagin, T.; van Duin, A.; ddard, W. A.; Qi, Y.; Hector, L. G. Phys. Rev. B 2004, 69, 045423.
2. [2]
  (2) Dmitriev, S. V.; Yoshikawa, N.; Kohyama, M.; Tanaka, S.; Yang, R.; Kagawa, Y. Acta Mater. 2004, 52, 1959. doi: 10.1016/j.actamat.2003.12.037
3. [3]
  (3) Smith, J. R.; Zhang, W.; Evans, A. G. Acta Mater. 2002, 50, 3803.
4. [4]
  (4) Lei, H.; He, J. C. J. Non-Cryst. Solids 2006, 352, 3772. doi: 10.1016/j.jnoncrysol.2006.05.032
5. [5]
  (5) Ye, Q. B.; Li, D. Q.; Dan, Z.; Zhu, Y. G. J. Iron Steel Res. Int. 2007, 14, 195. doi: 10.1016/S1006-706X(08)60078-3
6. [6]
  (6) Swiler, T. P. Acta Mater. 2000, 48, 4775. doi: 10.1016/S1359-6454(00)00274-3
7. [7]
  (7) Swiler, T. P.; Loehman, R. E. Acta Mater. 2000, 48, 4419. doi: 10.1016/S1359-6454(00)00228-7
8. [8]
  (8) Kojima, R.; Susa, M. Sci. Technol. Adv. Mat. 2004, 5, 677. doi: 10.1016/j.stam.2004.03.011
9. [9]
  (9) Daw, M. S.; Baskes, M. I. Phys. Rev. Lett. 1983, 50, 1285. doi: 10.1103/PhysRevLett.50.1285
10. [10]
  (10) Finnis, M. W.; Sinclair, J. E. Philos. Mag. A 1984, 50, 45.
11. [11]
  (11) Sutton, A. P.; Chen, J. Philos. Mag. Lett. 1990, 61, 139. doi: 10.1080/09500839008206493
12. [12]
  (12) Wu, Y. Q.; Jiang, G. C.; You, J. L.; Hou, H. Y.; Chen, H.; Xu, K. D. J. Chem. Phys. 2004, 121, 7883. doi: 10.1063/1.1800971
13. [13]
  (13) Hung, P. K.; Vinh, L. T. J. Non-Cryst. Solids 2006, 352, 5531. doi: 10.1016/j.jnoncrysol.2006.09.016
14. [14]
  (14) Matsui, M. Mineral . Mag. 1994, 58, 571.
15. [15]
  (15) Streitz, F. H.; Mintmire, J. W. Phys. Rev. B 1994, 50, 11996. doi: 10.1103/PhysRevB.50.11996
16. [16]
  (16) Tomar, V.; Zhou, M. Phys. Rev. B 2006, 73, 174116. doi: 10.1103/PhysRevB.73.174116
17. [17]
  (17) Zhou, X. W.; Wadley, H. N. G.; Filhol, J. S.; Neurock, M. N. Phys. Rev. B 2004, 69, 035402.
18. [18]
  (18) Wu, Y. Q.; Hu, Z. G.; Liu, Y. H.; Shen, T.; Wang, Z. K. Acta Phys. Sin. 2009, 58, 7838. [胡志刚, 刘益虎, 吴永全, 沈通, 王召柯. 物理学报, 2009, 58, 7838.]
19. [19]
  (19) Cheng, J. W.; Zhang, X. M.; Wu, Y. Q.; Wang, X. L.; Zheng, S. B.; Jiang, G. C. Acta Phys.-Chim. Sin. 2007, 23, 779. [程江伟, 张先明, 吴永全, 王秀丽, 郑少波, 蒋国昌.物理化学学报, 2007, 23, 779.]
20. [20]
  (20) Liu, Y. H.; Wu, Y. Q.; Shen, T.; Wang, Z. K.; Jiang, G. C. Acta Metall. Sin. 2010, 46, 172. [刘益虎, 吴永全, 沈通, 王召柯, 蒋国昌. 金属学报,2010, 46, 172.]
21. [21]
  (21) Lennard-Jones, J. E. Physica 1937, 4A, 941.
22. [22]
  (22) Kart, S. O.; Tomak, M.; Uludogan, M.; Cagin, T. J. Non-Cryst. Solids 2004, 337, 101. doi: 10.1016/j.jnoncrysol.2004.03.121
23. [23]
  (23) Smith, W.; Forster, T. R. J. Mol. Graph. 1996, 14, 336.
24. [24]
  (24) Andrew, R. L. Molecular Modeling: Princle and Practice; Springer-Verlag :Berlin Heidelberg, 1996; pp 357-359.
25. [25]
  (25) Zhou, L. L.; Liu, R. S.; Hou, Z. Y.; Tian, Z. A.; Lin, Y.; Liu, Q., H. Acta Phys. Sin. 2008, 57, 3653. [周丽丽, 刘让苏, 侯兆阳, 田泽安, 林阳, 刘全慧. 物理学报, 2008, 57, 3653.]
26. [26]
  (26) Gao, T. H.; Liu, R. S.; Zhou, L. L.; Tian, Z. A.; Xie, Q. Acta Phys.-Chim.Sin. 2009, 25, 2093. [高廷红, 刘让苏, 周丽丽, 田泽安, 谢泉. 物理化学学报, 2009, 25, 2093.]
27. [27]
  (27) Penfold, J. Rep. Prog. Phys. 2001, 64, 777. doi: 10.1088/0034-4885/64/7/201
28. [28]
  (28) Kirshenbaum, A. D.; Cahill, J. A. Trans. Met. Soc. 1962, 224, 816.
29. [29]
  (29) Shibuta, Y.; Watanabe, Y.; Suzuki, T. Chem. Phys. Lett. 2009, 475, 264.
30. [30]
  (30) Yi, X. H.; Liu, R. S.; Tian, Z. A.; Hou, Z. Y.; Wang, X.; Zhou, Q. Y. Acta Phys.Sin. 2006, 55, 5386. [易学华, 刘让苏, 田泽安, 侯兆阳, 王鑫, 周群益. 物理学报, 2006, 55, 5386.]
31. [31]
  (31) Hou, Z. Y.; Liu, R. S.; Li, C. S.; Zhou, Q. Y.; Zheng, C. X. Acta Phys. Sin. 2005, 54, 5723. [侯兆阳, 刘让苏, 李琛珊, 周群益, 郑采星. 物理学报, 2005, 54, 5723.]
32. [32]
  (32) Lin, Y.; Liu, R. S.; Tian, Z. A.; Hou, Z. Y.; Zhou, L. L.; Yu, Y. B. Atca Phys.-Chim.Sin. 2008, 24, 250. [林艳, 刘让苏, 田泽安, 侯兆阳, 周丽丽, 余亚斌, 物理化学学报, 2008, 24, 250.]
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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