金属学报  2008, Vol. 44 Issue (4): 495-500

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基于热力学函数的纳米晶粒长大Cellular Automaton仿真研究

韩清超;宋晓艳;李凌梅;刘雪梅

北京工业大学

CELLULAR AUTOMATON SIMULATION STUDY ON NANOGRAIN GROWTH BASED ON THERMODYNAMIC FUNCTIONS OF NANOCRYSTALLINE

;Xiaoyan SONG;;

北京工业大学

韩清超; 宋晓艳; 李凌梅; 刘雪梅 . 基于热力学函数的纳米晶粒长大Cellular Automaton仿真研究[J]. 金属学报, 2008, 44(4): 495-500 .
, , , . CELLULAR AUTOMATON SIMULATION STUDY ON NANOGRAIN GROWTH BASED ON THERMODYNAMIC FUNCTIONS OF NANOCRYSTALLINE[J]. Acta Metall Sin, 2008, 44(4): 495-500 .

摘要 参考文献 相关文章 Metrics 全文: PDF(743 KB)   摘要: 基于纳米晶热力学特性表征函数, 将纳米晶热力学性质对晶界迁移的影响引入Cellular Automaton算法, 对纳米晶粒长大行为进行了定量化和可视化的仿真研究. 模拟结果表明, 纳米晶粒长大的动力学与传统粗晶材料不同, 在恒温条件下, 纳米晶粒的长大指数n不是常数(传统粗晶材料的晶粒长大指数n=2为常数), 随纳米晶粒长大过程的进行, n值从1.70至6.59发生变化. 作为纳米晶粒长大的驱动力, 纳米晶界的过剩自由能与纳米晶粒尺寸的变化直接相关. 由于纳米晶材料强烈的小尺寸效应, 纳米晶组织的热力学性质较大地影响纳米晶界的结构和能量状态, 从而影响纳米晶粒长大的动力学特征.因此, 只有结合纳米晶热力学特性的仿真研究才能获得对纳米晶粒长大行为本质性的认识. 关键词 ： 金属纳米晶,  纳米晶粒长大,  元胞自动机方法     Abstract：Materials modeling and simulation have been widely used in studies on microstructure evolutions of conventional polycrystalline materials, but very few reports for uses in nanocrystalline materials. Based on our previous analytical model that describes the thermodynamic functions of nanograin boundaries (X.Song, J.Zhang, L.Li, et al, Acta Mater. 2006, 54(20), 5541-5550), the thermodynamic features of nanograin boundaries were introduced into the Cellular Automaton algorithm. With the hybrid model, the quantitative and visual simulations of nanograin growth have been carried out in this article. The simulation results show that the nanograin growth kinetics is different from the normal grain growth behavior in conventional polycrystalline materials. The nanograin growth exponent, n, is not a constant as in the polycrystalline metals which equals 2, but changes with the growing process, which has a range of 1.706.59. The excess free energy of the nanograin boundaries is the driving force for nanograin growth, which is closely related with the grain size. The simulation studies prove that the thermodynamic features of nanograin boundaries strongly affect the energy state of the nanocrystalline materials hence the nanograin growth kinetics, as a result of the nanoscale effect. It is considered by the authors that the simulations of nanograin growth should take into account the thermodynamic features of nanocrystalline materials. Key words： nanocrystalline materials    nanograin growth    Cellular Automaton simulation    thermodynamics 收稿日期: 2007-08-02      ZTFLH:  TG111   服务 把本文推荐给朋友 加入引用管理器 E-mail Alert RSS 作者相关文章 韩清超 宋晓艳 李凌梅 刘雪梅 44.8K 链接本文: https://www.ams.org.cn/CN/      或      https://www.ams.org.cn/CN/Y2008/V44/I4/495 [1]Zhang L D,Mu J M.Nano Materials and Nano Structure. Beijing:Science Press,2001:5,61 (张立德，牟季美．纳米材料和纳米结构．北京：科学出版社，2001：5，61) [2]Wen Y H,Zhou F X,Liu Y W.Adv Mech,2001;31:47 (文玉华，周富信，刘曰武．力学进展，2001；31：47) [3]Raabe D,translated by Xiang J Z,Wu X H.Compu- tational Materials Science.Beijing:Chemical Industry Press,2002:8 (Raabe D著；项金钟，吴兴惠译．计算材料学．北京：化学工业出版社，2002：8) [4]Srolovitz D J,Grest G S,Anderson M P.Acta Metall,1985; 33:2233 [5]Song X Y,Liu G Q.Scr Mater,1998;38:1691 [6]Raabe D.Acta Mater,2000;48:1617 [7]Yu Q,Esche S K.Mater Lett,2003;57:4622 [8]Liu Z J,Shen Y G.Acta Mater,2004;52:729 [9]Fan D,Chen L Q.Acta Mater,1997;45:611 [10]Yoshihiro S,Yoshiyuki S,Hidehiro O.Comput Mater Sci, 2007;40:40 [11]Raabe D.Annu Rev Mater Res,2002;32:53 [12]Li Q,Li D Z,Qian B N.Acta Phys Sin,2004;53:3477 (李强，李殿中，钱百年．物理学报，2004；53：3477) [13]Raghavan S,Sahay S S.Mater Sci Eng,2007;A445-446: 203 [14]Song X Y,Gao J P,Zhang J X.Acta Phys Sin,2005;54: 1313 (宋晓艳，高金萍，张久兴．物理学报，2005；54，1313) [15]Song X Y,Yang K Y,Zhang J X.J Nanosci Nanotechnol, 2005;5:2155 [16]Song X Y,Li L M,Zhang J X,Yang K Y.Acta Mater, 2006;54:5541 [17]Neumann J V.Theory of Self-reproducing Automata.Ur- bana,Champaign:University of Illinois Press,1966:1 [18]Hesselbarth H W,Gobel I R.Acta Metall Mater,1991; 39:2135 [19]Fecht J H.Phys Rev Lett,1990;65:610 [20]Wagner M.Phys Rev,1992;45B:635 [21]Meng Q P,Rong Y H,Xu Z Y.Sci Chin,2002;32E:457 (孟庆平，戎永华，徐祖耀．中国科学，2002；32E：457) [22]Zhang Y J,Xie Y Q,Li W M.Chin J Nonferrous Met, 1996;6:114 (张迎九，谢佑卿，李为民．中国有色金属学报，1996；6：114) [23]Xu Z Y,Li L.Material Thermodynamics.3rd Edition, Beijing:Science Press,2005:30 (徐祖耀，李麟．材料热力学．第3版，北京：科学出版社，2005：30) [24]Ye D L,Hu J H.Applied Handbook of Thermodynamics Properties of Inorganic Substance.2nd Edition,Beijing: Metallurgical Industry Press,2002:278 (叶大伦，胡建华．实用无机物热力学数据手册．第2版，北京：冶金工业出版社，2002：278) [1] 霍亮 韩志强 柳百成. 基于两套网格的CA方法模拟铸造镁合金凝固过程枝晶形貌演化[J]. 金属学报, 2009, 45(12): 1414-1420. [2] 谢丹; 汪明朴; 齐卫宏; 曹玲飞 . 金属纳米晶体熔化与过热的等效模型[J]. 金属学报, 2005, 41(5): 458-462 . Viewed Full text Abstract Cited   Shared      Discussed