冷速对液态合金Ca50Zn50快速凝固过程中微观结构演变的影响

郑乃超; 刘海蓉; 刘让苏; 梁永超; 莫云飞; 周群益; 田泽安

doi:10.7498/aps.61.246102

摘要

采用分子动力学方法对六种不同冷速对原子尺寸相差较大的液态合金Ca50Zn50凝固过程中微观结构演变的影响进行了模拟研究, 并采用双体分布函数﹑Honeycutt-Andersen (HA)键型指数法、原子团类型指数法(CTIM-2)﹑可视化等方法进行了深入分析, 结果表明: 系统存在一个临界冷速, 介于和5 1011 K/s与11011 K/s之间, 在临界冷速以上(如11014 K/s, 11013 K/s, 11012 K/s 和51011 K/s)时,系统形成以1551, 1541, 1431键型或二十面体基本原子团(12 0 12 0 0 0)等为主体的非晶态结构; 在临界冷速以下时, 系统形成以1441和1661键型或bcc基本原子团(14 6 0 8 0 0)为主体(含有少量的hcp(12 0 0 0 6 6)和fcc(12 0 0 0 12 0)基本原子团)的部分晶态结构. 在非晶形成的冷速范围内, 其总双体分布函数的第一峰明显分裂成与近邻分别为Zn-Zn, Ca-Zn, Ca-Ca相对应的三个次峰; 且随着冷速的下降, 同类原子近邻的次峰峰值升高、异类原子近邻的次峰峰值下降; Zn原子容易偏聚, 随着冷速降低, 二十面体的数量增多, 非晶态结构也越稳定. 在晶态形成的冷速范围内, Zn原子已大量偏聚形成大块bcc晶态结构, Ca原子也部分形成hcp和fcc晶态结构.

关键词:

Abstract

A simulation study is performed on the effects of six different cooling rates on microstructural evolution during solidification process of liquid Ca50Zn50 alloy with larger atomic size difference by using the molecular dynamics method. The pair distribution function, Honeycutt-Andersen (HA) bond-type index method, cluster-type index method (CTIM-2) and three-dimensional visualization method are adopted to deeply analyze the microstructural evolution. The results show that there is a critical cooling rate (in a range of 11012 and 51011 K/s) for forming amorphous or crystal structure. When the cooling rate, such as 11014 K/s, 11013 K/s, 11012 K/s and 51011 K/s, is above the critical cooling rate, the amorphous structures are formed mainly to be the 1551, 1541 and 1431 bond-types or the icosahedron basic clustr (12 0 12 0 0 0); while the cooling rate is under the critical cooling rate, such as at 11012 K/s, the partial crystal structures are formed mainly to be the 1441 and 1661 bond-types or the bcc clusters (14 6 0 8 0 0) (containing part of hcp (12 0 0 0 6 6) and fcc (12 0 0 0 12 0) basic crystal clusters) in the system. In the cooling rate range of forming amorphous structure, the first peak of the pair distribution function g(r) is split obviously into three secondary peaks corresponding to the nearest neighbor as Zn-Zn, Ca-Zn and Ca-Ca, respectively, and with the decrease of cooling rate, the secondary peak formed by the like atoms is inereased and the secondary peak formed by unlike atoms is reduced. With the decrease of cooling rate, the Zn atoms can be easily segregated to form the larger clusters; the lower the cooling rate, the bigger the number of basic icosahedrons formed in the system, and the amorphous system is more stable. In the cooling rate range of forming crystal structure, a great number of Zn atoms are segregated to form the bulk bcc crystal structures and part of Ca atoms are segregated to form some hcp and fcc crystal clusters.

Keywords:

作者及机构信息

1.
湖南大学物理与微电子科学学院, 长沙 410082;

2.
湖南大学材料科学与工程学院, 长沙 410082

基金项目: 国家自然科学基金(批准号: 50831003, 50571037, 51102090)资助的课题.

Authors and contacts

1.
School of Physics and Microelectronics Science, Hunan University, Changsha 410082, China;

2.
College of Materials Science and Engineering, Hunan University, Changsha 410082, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 50831003, 50571037, 51102090).

参考文献

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施引文献

[1]	Wang W H, Dong C, Shek C H 2004 Mater. Sci. Eng. R 44 45
[2]	Texler M M, hadhani N N 2010 Prog. Mater. Sci. 55 759
[3]	Basu J, Ranganathan S 2003 Sadhana 28 783
[4]	Hirata A, Guan P f, FujitaT, Hirotsu Y, Inoue A, Yavari A R, Chen M W 2011 Nat. Mater. 10 28
[5]	Sheng H W, Luo W K, Alamgir F M, Bai J M, Ma E 2006 Nature 439 419
[6]	Cheng Y Q Ma E Sheng HW 2009 Phys. Rev. Lett. 102 245501
[7]	Liu C S, Xia J C, Zhu Z G, Sun D Y 2001 J. Chem. Phys. 114 7506
[8]	Tian Z A, Liu R S, Zheng C X, Liu H R, Hou Z Y, Peng P J 2008 Phys. Chem. A 112 12326
[9]	Hou Z Y, Liu R S, Li C S, Zhou Q Y, Zheng C X 2005 Acta Phys. Sin. 54 7523 (in Chinese) [侯兆阳, 刘让苏, 李琛珊, 周群益, 郑采星 2005 54 7523]
[10]	LinY, 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]
[11]	Pei Q X, Lu C, Fu M W 2004 J. Phys.: Condens. Matter 16 4203
[12]	Wang L, Bian X F, Li H 2001 Mater. Lett. 51 7
[13]	Kazanc S 2006 Comput. Mater. Sci. 38 405
[14]	Hao S G, Kramer M J, Wang C Z, Ho K M, Nandi S, Kreyssig A, Goldman A I 2009 Phys. Rev. B 79 104206
[15]	Liu X J, Chen G L, Hui X, Lu Z P 2008 Appl. Phys. Lett. 93 011911
[16]	Wang S, Lai S K 1980 J. Phys. F: Met. Phys. 10 2717
[17]	Li D H, Li X R, Wang S 1986 J. Phys. F: Met. Phys. 16 309
[18]	Hafner J, Tegze M 1989 J. Phys.: Condens. Matter 1 8277
[19]	Hou Z Y, Liu L X, Liu R S, Tian Z A, Wang J G 2010 J. Appl. Phys. 107 083511
[20]	Dai X D, Li J H, Guo H B, Liu B X 2007 J. Appl. Phys. 101 063512
[21]	Honeycutt J D, Andemen H C 1987 J. Phys. Chem. 91 4950
[22]	Liu R S, Liu H R, Dong K J, Hou Z Y, Tian Z A, Peng P, Yu A B 2009 J. Non-Cryst. Solids. 355 541
[23]	Fang H Z, Hui X, Chen G L, Liu Z K 2008 Phys. Lett. A 372 5831
[24]	Gao T H, Liu R S, Zhou LL, Tian Z A, Xie Q 2009 Acta Phys. Chim. Sin. 25(10) 2093 (in Chinese) [高廷红, 刘让苏, 周丽丽, 田泽安, 谢泉 2009 物理化学学报 25(10) 2093]
[25]	Qi D W, Wang S 1991 Phys. Rev. B 44 884
[26]	Liu R S, Dong K J, Liu F X, Zheng C X, Liu H R, Li J Y 2004 Sci. China Ser. G 34 549 (in Chinese) [刘让苏, 董科军, 刘凤翔, 郑采星, 刘海蓉, 李基永 2004 中国科学G辑 34 549]
[27]	Liu R S, Dong K J, Tian Z A, Liu H R, Peng P, Yu A B 2007 J. Phys.: Condens. Matter. 19 196103
[28]	Liu H R, Liu R S, Zhang A L, Hou Z Y, Wang X, Tian Z A 2007 Chin. Phys. 16 3743
[29]	Peng P, Li G F, Zheng C X, Han S C, Liu R S 2006 Sci. China Ser. E 36 975 (in Chinese) [彭平, 李贵发, 郑采星, 韩绍昌, 刘让苏 2006 中国科学E辑 36 975]
[30]	Zheng C X, Liu R S, Dong K J, Lu X Y, Peng P, Liu H R, Xu Z Y, Xie Q 2002 J. Atom. Mol. Phys. 19 59 (in Chinese) [郑采星, 刘让苏, 董科军, 卢小勇, 彭平, 刘海蓉, 徐仲榆, 谢泉 2002 原子与分子 19 59]
[31]	Peng H L, Li M Z, Wang W H 2011 Phys. Rev. Lett. 106 135503
[32]	Liu Z Y 1984 Acta Metall. Sin. 20(1) B9 (in Chinese) [刘志毅 1984 金属学报 20(1) B9]

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