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采用量子 Sutton-Chen多体势, 对熔体初始温度热历史条件对液态金属Ni快速凝固过程中微观结构演变的影响进行了分子动力学模拟研究. 采用双体分布函数g(r)曲线、键型指数法、原子团类型指数法和三维可视化等分析方法对凝固过程中微观结构的演变进行了分析. 结果表明: 熔体初始温度对凝固微结构有显著影响, 但在液态和过冷态时的影响并不明显, 只有在结晶转变温度Tc附近才开始充分显现出来. 体系在11012 K/s的冷速下, 最终均形成以1421和1422键型或面心立方(12 0 0 0 12 0)与六角密集(12 0 0 0 6 6) 基本原子团为主的晶态结构. 末态时, 不同初始温度体系中的主要键型和团簇的数目有很大的变化范围, 且与熔体初始温度的高低呈非线性变化关系. 然而, 体系能量随初始温度呈线性变化关系, 初始温度越高, 末态能量越低, 其晶化程度越高. 通过三维可视化分析进一步发现, 在初始温度较高的体系中, 同类团簇结构的原子出现明显的分层聚集现象, 随着初始温度的下降, 这种分层现象将被弥散开去. 可视化分析将更有助于对凝固过程中微观结构演变进行更为深入的研究.A molecular dynamics simulation study is performed on the effect of the thermal history of initial melt temperature on the microstructure evolution in solidification process of liquid metal Ni by means of quantum Sutton-Chen n-body potential. The pair distribution function g(r) curves, the bond-type index method, the cluster-type index method and the three-dimensional (3D) visualization method are used to analyze the microstructure evolution in the solidification process. It is found that the initial melt temperature plays a critical role in the evolution of microstructures, but it is not obvious in liquid and supercooled states and the effects can be fully displayed only near the crystallization transition temperature Tc. The 1421 and 1422 bond-types or the FCC (12 0 0 0 12 0) and HCP (12 0 0 0 6 6) cluster in the system play the critical role in the microstructure evolution. The results show that at a cooling rate of 11012 K/s with different initial melt temperatures, the solidification structures of liquid metal Ni are always crystallized, but the numbers of the main bond-types and clusters have a vast varying range, and it does not vary linearly with the decrease of initial melt temperature. However, the system energy changes linearly with the decrease of initial melt temperature. Through the 3D visualization method, it is also found that atoms of the same cluster are gathered in the same layer when the system has a higher initial temperature, and these layers would be scattered when the initial melt temperature decreases. The 3D visualization method would help to deeply investigate the evolution mechanisms of microstructures in liquid metals during solidification.
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Keywords:
- liquid metal Ni /
- initial melt temperature /
- microstructure /
- molecular dynamics simulation
[1] Bokeloh J, Rozas R E, Horbach J, Wilde G 2011 Phys. Rev. Lett. 107 145701
[2] Urrutia-Bañuelos E, Posada-Amarillas A, Garzón I L 2002 Phys. Rev. B 66 144205
[3] Zhou G R, Gao Q M 2007 Acta Phys. Sin. 56 1499 (in Chinese) [周国荣, 高秋明 2007 56 1499]
[4] Posada-Amarillas A, Garzón I L 1996 Phys. Rev. B 53 13
[5] Li J Y, Liu R S, Zhou Z, Xie Q, Peng P 1998 Chinese Journal of Atomic and Molecular Physics 15 193 (in Chinese) [李基永, 刘让苏, 周征, 谢泉, 彭平 1998 原子与分子 15 193]
[6] Luo C L, Zhou Y H, Zhang Y 2000 Acta Phys. Sin. 49 54 (in Chinese) [罗成林, 周延怀, 张益 2000 49 54]
[7] Xu Y W, Wang L, Bian X F 2002 Chinese Journal of Atomic and Molecular Physics 19 65 (in Chinese) [徐延炜, 王丽, 边秀房 2002 原子与分子 19 65]
[8] Liu R S, Liu F X, Li J Y, Dong K J, Zheng C X 2003 Acta Phys. Chim. Sin. 19 791 (in Chinese) [刘让苏, 刘凤翔, 李基永, 董科军, 郑采星 2003 物理化学学报 19 791]
[9] Zhou G R, Wu Y S, Zhang C J, Zhao F 2003 Acta Phys. Chim. Sin. 19 13 (in Chinese) [周国荣, 吴佑实, 张川江, 赵芳 2003 物理化学学报 19 13]
[10] 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]
[11] Yi X H, Liu R S, Tian Z A, Hou Z Y, Wang X, Zhou Q Y 2006 Acta Phys. Sin. 55 5386 (in Chinese) [易学华, 刘让苏, 田泽安, 侯兆阳, 王鑫, 周群益 2006 55 5386]
[12] Hou H Y, Chen G L, Chen G 2006 Acta Phys. Chim. Sin. 22 771 (in Chinese) [侯怀宇, 陈国良, 陈光 2006 物理化学学报 22 771]
[13] Liu H R, Liu R S, Zhang A L, Hou Z Y, Wang X, Tian Z A 2007 Chin. Phys. 16 1009
[14] Hou Z Y, Liu R S, Wang X, Tian Z A, Zhou Q Y, Chen Z H 2007 Acta Phys. Sin. 56 376 (in Chinese) [侯兆阳, 刘让苏, 王鑫, 田泽安, 周群益, 陈振华2007 56 376]
[15] Uddin J, Baskes M I, Srinivasan S G, Cundari T R, Wilson A K 2010 Phys. Rev. B 81 104103
[16] Li G J, Wang Q, Cao Y Z, L X, Li D G, He J C 2011 Acta Phys. Sin. 60 093610 (in Chinese) [李国建, 王强, 曹永泽, 吕逍, 李东刚, 赫冀成 2011 60 093610]
[17] Baras F, Politano O 2011 Phys. Rev. B 84 024113
[18] Honeycutt J D, Andersen H C 1987 J. Phys. Chem. 91 4850
[19] Tian Z A, Liu R S, Liu H R, Zheng C X, Hou Z Y, Peng P 2008 J. Non-Cryst. Solids 354 3705
[20] Dong K J, Liu R S, Yu A B, Zou R P, Li J Y 2003 J. Phys.: Condens. Matter 15 743
[21] Liu R S, Dong K J, Liu F X, Zheng C X, Liu H R, Li J Y 2005 Science in China G 48 101
[22] Liu R S, Dong K J, Tian Z A, Liu H R, Peng P, Yu A B 2007 J. Phys.: Condens. Matter 19 196103
[23] Doye J P K, Wales D J 1998 New J. Chem. 22 733
[24] Sutton A P, Chen J 1990 Philos. Mag. Lett. 61 139
[25] Qi Y, Çağin T, Kimura Y, Goddard W A 1999 Phys. Rev. B 59 3527
[26] Waseda Y 1980 The Structure of Non-Crystalline Materials (New York: McGraw-Hill) p268
[27] Liu R S, Qi D W, Wang S 1992 Phys. Rev. B 45 451
[28] Sachdev S, Nelson D R 1984 Phys. Rev. Lett. 53 1947
[29] Lochmann K, Anikeenko A, Elsner A, Medvedve N, Stoyan D 2006 Eur. Phys. J. B 53 67
[30] Truskett T M, Torquato S, Sastry S, Debenedetti P G, Stillinger F H 1998 Phys. Rev. E 58 3083
[31] Qi D W, Wang S 1991 Phys. Rev. B 44 884
[32] Zhang J X, Li H, Zhang J, Song X G, Bian X F 2009 Chin. Phys. B 18 4949
[33] Zhao S, Li J F, Liu L, Zhou Y H 2009 Chin. Phys. B 18 1917
[34] 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, 杨中喜, 王瑞, 吉蕾蕾 2006 55 1320]
[35] Li H, Bian X F, Wang G H 2003 Phys. Rev. B 67 094202
[36] Liu R S, Li J Y, Zhou Q Y 1995 Chin. Sci. Bull. 40 979 (in Chinese) [刘让苏, 李基永, 周群益 1995 科学通报 40 979]
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[1] Bokeloh J, Rozas R E, Horbach J, Wilde G 2011 Phys. Rev. Lett. 107 145701
[2] Urrutia-Bañuelos E, Posada-Amarillas A, Garzón I L 2002 Phys. Rev. B 66 144205
[3] Zhou G R, Gao Q M 2007 Acta Phys. Sin. 56 1499 (in Chinese) [周国荣, 高秋明 2007 56 1499]
[4] Posada-Amarillas A, Garzón I L 1996 Phys. Rev. B 53 13
[5] Li J Y, Liu R S, Zhou Z, Xie Q, Peng P 1998 Chinese Journal of Atomic and Molecular Physics 15 193 (in Chinese) [李基永, 刘让苏, 周征, 谢泉, 彭平 1998 原子与分子 15 193]
[6] Luo C L, Zhou Y H, Zhang Y 2000 Acta Phys. Sin. 49 54 (in Chinese) [罗成林, 周延怀, 张益 2000 49 54]
[7] Xu Y W, Wang L, Bian X F 2002 Chinese Journal of Atomic and Molecular Physics 19 65 (in Chinese) [徐延炜, 王丽, 边秀房 2002 原子与分子 19 65]
[8] Liu R S, Liu F X, Li J Y, Dong K J, Zheng C X 2003 Acta Phys. Chim. Sin. 19 791 (in Chinese) [刘让苏, 刘凤翔, 李基永, 董科军, 郑采星 2003 物理化学学报 19 791]
[9] Zhou G R, Wu Y S, Zhang C J, Zhao F 2003 Acta Phys. Chim. Sin. 19 13 (in Chinese) [周国荣, 吴佑实, 张川江, 赵芳 2003 物理化学学报 19 13]
[10] 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]
[11] Yi X H, Liu R S, Tian Z A, Hou Z Y, Wang X, Zhou Q Y 2006 Acta Phys. Sin. 55 5386 (in Chinese) [易学华, 刘让苏, 田泽安, 侯兆阳, 王鑫, 周群益 2006 55 5386]
[12] Hou H Y, Chen G L, Chen G 2006 Acta Phys. Chim. Sin. 22 771 (in Chinese) [侯怀宇, 陈国良, 陈光 2006 物理化学学报 22 771]
[13] Liu H R, Liu R S, Zhang A L, Hou Z Y, Wang X, Tian Z A 2007 Chin. Phys. 16 1009
[14] Hou Z Y, Liu R S, Wang X, Tian Z A, Zhou Q Y, Chen Z H 2007 Acta Phys. Sin. 56 376 (in Chinese) [侯兆阳, 刘让苏, 王鑫, 田泽安, 周群益, 陈振华2007 56 376]
[15] Uddin J, Baskes M I, Srinivasan S G, Cundari T R, Wilson A K 2010 Phys. Rev. B 81 104103
[16] Li G J, Wang Q, Cao Y Z, L X, Li D G, He J C 2011 Acta Phys. Sin. 60 093610 (in Chinese) [李国建, 王强, 曹永泽, 吕逍, 李东刚, 赫冀成 2011 60 093610]
[17] Baras F, Politano O 2011 Phys. Rev. B 84 024113
[18] Honeycutt J D, Andersen H C 1987 J. Phys. Chem. 91 4850
[19] Tian Z A, Liu R S, Liu H R, Zheng C X, Hou Z Y, Peng P 2008 J. Non-Cryst. Solids 354 3705
[20] Dong K J, Liu R S, Yu A B, Zou R P, Li J Y 2003 J. Phys.: Condens. Matter 15 743
[21] Liu R S, Dong K J, Liu F X, Zheng C X, Liu H R, Li J Y 2005 Science in China G 48 101
[22] Liu R S, Dong K J, Tian Z A, Liu H R, Peng P, Yu A B 2007 J. Phys.: Condens. Matter 19 196103
[23] Doye J P K, Wales D J 1998 New J. Chem. 22 733
[24] Sutton A P, Chen J 1990 Philos. Mag. Lett. 61 139
[25] Qi Y, Çağin T, Kimura Y, Goddard W A 1999 Phys. Rev. B 59 3527
[26] Waseda Y 1980 The Structure of Non-Crystalline Materials (New York: McGraw-Hill) p268
[27] Liu R S, Qi D W, Wang S 1992 Phys. Rev. B 45 451
[28] Sachdev S, Nelson D R 1984 Phys. Rev. Lett. 53 1947
[29] Lochmann K, Anikeenko A, Elsner A, Medvedve N, Stoyan D 2006 Eur. Phys. J. B 53 67
[30] Truskett T M, Torquato S, Sastry S, Debenedetti P G, Stillinger F H 1998 Phys. Rev. E 58 3083
[31] Qi D W, Wang S 1991 Phys. Rev. B 44 884
[32] Zhang J X, Li H, Zhang J, Song X G, Bian X F 2009 Chin. Phys. B 18 4949
[33] Zhao S, Li J F, Liu L, Zhou Y H 2009 Chin. Phys. B 18 1917
[34] 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, 杨中喜, 王瑞, 吉蕾蕾 2006 55 1320]
[35] Li H, Bian X F, Wang G H 2003 Phys. Rev. B 67 094202
[36] Liu R S, Li J Y, Zhou Q Y 1995 Chin. Sci. Bull. 40 979 (in Chinese) [刘让苏, 李基永, 周群益 1995 科学通报 40 979]
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