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本文用分子动力学模拟研究了Ni熔体以不同冷速凝固后微观结构的演变规律, 并通过理论计算确定出了Ni熔体凝固后获得理想非晶的临界条件. 模拟结果发现冷速小于1011 K/s时, Ni 熔体凝固后形成晶态组织; 冷速在1011 K/s到1014.5 K/s之间时, Ni熔体凝固后形成由晶态结构与非晶态结构组成的混合组织. 冷速小于1010 K/s, Ni 熔体凝固后形成的晶态组织具有fcc结构; 冷速在1010 K/s到1014.5 K/s之间时, Ni熔体凝固后组织中的晶态由fcc和hcp结构层状镶嵌排列构成. 通过分析模拟结果和计算结果, 确定出了Ni熔体凝固后形成理想非晶的临界冷速为1014.5 K/s. 并发现Ni熔体中临界晶核(冷速等于1014.5 K/s)和亚临界晶核(冷速大于1014.5 K/s) 均由fcc和hcp组成层状偏聚结构, 这表明Ni熔体中生长的晶体、临界晶核和晶胚的结构是相同的.The microstructures of nickel solidified at different cooling rates are studied by using molecular dynamics simulation and the critical condition for nickel melt to form ideal metallic glass is calculated. The simulation results show that the crystal structure is obtained after the nickel melt has been solidified at a cooling rate that is lower than 1011 K/s; while a mixture is composed of crystal structure and amorphous structure when the cooling rate is in a region from 1011 K/s to 1014.5 K/s. The solidified crystal of nickel is of fcc structure when the cooling rate is lower than 1010 K/s, while it changes into crystal structure composed of fcc and hcp when the cooling rate is between 1010 K/s and 1014.5 K/s. By analyzing the calculation and simulation results, it is determined that the critical cooling rate for nickel melt to form ideal metallic glass is 1014.5 K/s. Moreover, it is found that the structures of the subcritical nuclei (the cooling rate is higher than 1014.5 K/s), critical nuclei (the cooling rate is 1014.5 K/s), and the growing crystal (the cooling rate is lower than 1014.5 K/s) are the lamellar structures composed of fcc and hcp atoms, which indicates that the subcritical nuclei, critical nuclei and the growing crystal have the same structures.
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Keywords:
- molecular dynamic simulation /
- crystal cluster /
- critical cooling rate /
- structure
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[1] Bong S L, Geoffrey W B, Robert M S 2009 Science 326 (5955) 980
[2] Gibson J M 2009 Science 326 (5955) 942
[3] Bernal J D 1959 Nature 183 (4655) 141
[4] Hou Z Y, Liu R S, Wang X, Tian Z A, Zhou Q Y, Chen Z H 2007 Acta Phys. Sin. 56 0376 (in Chinese) [侯兆阳, 刘让苏, 王鑫, 田泽安, 周群益, 陈振华 2007 物理学报 56 0376]
[5] Zhu Z X, Zhang H, Liu C F, Qi W H, Yi D Q, Li Z C 2009 The Chinese Journal of Nonferrous Metals 19 1409 (in Chinese) [朱志雄, 张鸿, 刘超峰, 齐卫宏, 易丹青, 李志成 2009 中国有色金属学报 19 1409]
[6] Lin Y,Liu R S, Tian Z A, Hou Z Y, Zhou L L, Yu Y B 2008 Acta Phys. Chim. Sin. 24 250 (in Chinese) [林艳, 刘让苏, 田泽安, 侯兆阳, 周丽丽, 余亚斌 2008 物理化学学报 24 250]
[7] Tian Z A 2009 Ph. D. Dissertation (Hunan: Hunan University) (in Chinese) [田泽安 2009 博士学位论文 (湖南: 湖南大学)
[8] Qiu H C, Zhang Y, Yang W, Wu J J 2011 Journal of hebei university of technology 40 46 (in Chinese) [邱红臣, 张运, 杨潍, 吴建军 2011 河北工业大学学报 40 46]
[9] Zheng C X, Liu R S, Peng P 2003 J. At. Mol. Phys. 20 163 (in Chinese) [郑采星, 刘让苏, 彭平 2003 原子与分子物理学报 20 163]
[10] Li J Y, Liu R S, Zhou Z 1998 J. Mater. Sci. Tech. 14 46
[11] Xu Y F, Sun G X, Chen H, Wang W K 1990 Acta Phys. Sin. 39 836 (in Chinese) [许应凡, 孙帼显, 陈红, 王文魁 1990 物理学报 39 836]
[12] Geng H R, Sun C J, Yang Z X, Wang R, Ji L L 2006 Acta Phys. Sin. 55 1320 (in Chinese) [耿浩然, 孙春静, 扬中喜, 王瑞, 吉蕾蕾 2006 物理学报 55 1320]
[13] Zhang H T, Liu R S, Hou Z Y, Zhang A L, Chen X Y, Du S H 2006 Acta Phys. Sin. 55 2409 (in Chinese) [张海涛, 刘让苏, 侯兆阳, 张爱龙, 陈晓莹, 杜生海 2006 物理学报 55 2409]
[14] Hou H Y, Chen G L, Chen G 2005 Chin. Phys. 14 1009
[15] Wang L, Cong H R, Zhang Y N 2005 Physica B 355 140
[16] Zhang A L, Liu R S, Liang J, Zheng C X 2005 Acta Phys. Chim. Sin. 21 347 (in Chinese) [张爱龙, 刘让苏, 梁佳, 郑采星 2005 物理化学学报 21 347]
[17] Xu Y, Wang L, Bian X F 2002 J. At. Mol. Phys. 19 65 (in Chinese) [徐延, 王丽, 边秀房 2002 原子与分子物理学报 19 65]
[18] Luo C L, Zhou Y H, Zhang Y 2000 Acta Phys. Sin. 49 54
[19] Plimpton S J 1995 J. Comp. Phys. 117 1
[20] Adams J B, Foiles S M, W G 1989 J. Mater. Res. 4 102
[21] Wu A L, Zhang T, Ding S L 2006 J. Mol. Phys. 23 485
[22] Zhang T, Zhang X R, Ding S L 2003 J. Mol. Phys. 20 357
[23] Waseda Y 1981 The Structure of Non-Crystalline Materials (New York: McGraw-Hill International Book Company) p292
[24] Honey Cutt J D, Andersen H C 1987 J. Phys. 91 4950
[25] Jian Z Y, Chen J, Chang F E, Zeng Z, He T, Jie W Q 2010 Sci China Tech. Sci. 53 3203
[26] Jian Z Y, Li N, Zhu M, Cheng J, Chang F E, Jie W Q 2012 Acta Mater. 60 3590
[27] Jian Z Y, Chang F E, Ma W H,Yan W 2000 Sci. China Ser. E-Tech 43 10
[28] David R 1989 CRC Handbook of Chemistry and Physics (Tokyo: CRC Press) p21
[29] Turkdogen E T 1980 Physical Chemistry of High Temperature Technology (New York: Academic Press) p12
[30] Brandes E A, Brook G B 1992 Smithells Metals Reference Book (7thed) (Oxford: Butterworth) p25
[31] Guthrie R I L, Lida T 1994 Mater. Sci. Eng. A178 35
[32] Brandes E A, Brook G B 1992 Smithells Metals Reference Book (7thed) (Oxford: Butterworth) p25
[33] Thomopson C V, Spaepen F 1983 Acta Metall 31 2021
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