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过冷液体钾形核初期微观动力学机理的模拟研究

刘丽霞 侯兆阳 刘让苏

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过冷液体钾形核初期微观动力学机理的模拟研究

刘丽霞, 侯兆阳, 刘让苏

Simulation study on the dynamic mechanisms of nucleation during the initial stage of supercooled liquid potassium

Liu Li-Xia, Hou Zhao-Yang, Liu Rang-Su
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  • 采用分子动力学方法对液态金属钾凝固过程进行了模拟,根据凝固过程体系平均原子能量、原子成键类型和成团类型,以及均方位移和非Gauss参数等动力学参数的演化特征,对过冷熔体形核初期微观动力学机理进行了研究.结果表明:根据过冷液体钾结晶形核过程热力学、动力学和结构特性的演化规律, 其过冷温度区间可以分为两个明显不同的阶段,潜在结晶核心出现在过冷液体较低温区.过冷熔体钾在形核初期,二十面体团簇结构在-弛豫阶段逐渐解体,同时具有体心立方(bcc)结构的潜在结晶核心逐步形成,其临界晶核包含约300个原子.
    The solidification process of liquid metal potassium is simulated by using the molecular dynamics method. According to the evolution properties of average atomic energy in system, bonding type and clustering type among atoms, and the dynamic parameters of mean-square displacement and non-Gaussian parameter, the dynamic mechanisms in initial nucleation of supercooled liquid potassium are deeply studied. It is found that the supercooled liquid region can be divided into two different stages according to the evolutions of thermodynamic, dynamic and structural properties of supercooled liquid. And the potential crystallization nuclei appear in the lower temperature region of supercooled liquid. It is also found that the potential crystallization nuclei are formed with the disaggregations of icosahedron clusters during the -relaxation regime, and the critical size of nucleus is about 300 atoms.
    • 基金项目: 国家自然科学基金(批准号: 51101022, 50831003)和中央高校基本科研业务费专项基金(批准号: K50511700006, CHD2012JC096)资助的课题.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 51101022, 50831003) and the Special Foundation for Basic Scientific Research of Central Colleges, China (Grant Nos. K50511700006, CHD2012JC096).
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    Kelton K F 1991 Solid State Physics (New York: Academic) pp75-178

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    Gasser U, Weeks E R, Schofield A, Pusey P N, Weitz D A 2001Science 292 258

    [3]

    Egami T 2007 J. Non-Cryst. Solids 353 3666

    [4]

    Kelton K F, Gangopadhyay A K, Kim T H, Lee G W 2006 J. Non-Cryst. Solids 352 5318

    [5]

    Frank F C 1952 Proc. R. Soc. London A 215 43

    [6]

    Yu D Q, Chen M, Yang H, Lü Y J 2009 Phil. Mag. Lett. 89 44

    [7]

    Yu D Q, Chen M, Han X J 2005 Phys. Rev. E 72 051202

    [8]

    Chen K Y, Liu H B, Li X P, Han Q Y, Hu Z Q 1995 J. Phys.:Condens. Matter 7 2379

    [9]

    Wang L, Li H, Bian X F, Sun M H, Liu X F, Liu H B, Chen K Y2000 Acta Phys. Sin. 49 45 (in Chinese) [王丽, 李辉, 边秀房, 孙民华, 刘相法,刘洪波, 陈魁英 2000 物理学报 49 45]

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    Wang H L, Wang X X, Wang Y, Liang H Y 2007 Acta Phys. Sin.56 1489 (in Chinese)[王海龙, 王秀喜, 王宇, 梁海弋 2007 物理学报 56 1489]

    [11]

    Pang H, Jin Z H, Lu K 2003 Phys. Rev. B 67 094113

    [12]

    Liu J, Zhao J Z, Hu Z Q 2006 Appl. Phys. Lett. 89 031903

    [13]

    Wang L, Peng C, Wang Y, Zhang Y 2006 Phys. Lett. A 350 69

    [14]

    Lai S K, Chen H C 1995 J. Phys.: Condens. Matter 7 1499

    [15]

    González D J, González L E, López J M, Stott M J 2004 Phys.Rev. B 69 031205

    [16]

    Haberland H, Hippler T, Donges J, Kostko O, Schmidt M, vonIssendorff B 2005 Phys. Rev. Lett. 94 035701

    [17]

    Hou Z Y, Liu R S, Liu H R, Tian Z A, Wang X, Zhou Q Y, ChenZ H 2007 J. Chem. Phys. 127 174503

    [18]

    Hou Z Y, Liu L X, Liu R S 2009 Acta Phys. Sin. 58 4817 (inChinese) [侯兆阳, 刘丽霞, 刘让苏 2009 物理学报 58 4817]

    [19]

    Hou Z Y, Liu L X, Liu R S, Tian Z A, Wang J G 2010 J. Appl.Phys. 107 083511

    [20]

    Wang S, Lai S K 1980 J. Phys. F 10 2717

    [21]

    Li D H, Li X R, Wang S 1986 J. Phys. F 16 309

    [22]

    Jin Z H, Lu K, Gong Y D, Hu Z Q 1997 J. Chem. Phys. 106 8830

    [23]

    Hoover W G, Ladd A J C, Moran B 1982 Phys. Rev. Lett. 481818

    [24]

    Evans D J 1983 J. Chem. Phys. 78 3297

    [25]

    Waseda Y 1980 The Structure of Non-Crystalline Materials (NewYork: McGraw-Hill)

    [26]

    Shimoji M (Translated by Guo G Q) 1987 Liquid Metal (Beijing:Science Press) p219 (in Chinese) [下地光雄 著, 郭淦钦 译 1987 液态金属 (北京:科学出版社) 第219页]

    [27]

    Honeycut J D, Andersen H C 1987 J. Phys. Chem. 91 4950

    [28]

    Kob W 1999 J. Phys.: Condens. Matter 11 R85

    [29]

    Kon W, Andersen H C 1994 Phys. Rev. Lett. 73 1376

    [30]

    Qi D W, Wang S 1991 Phys. Rev. B 44 884

    [31]

    Nelson D R 1983 Phys. Rev. B 28 5515

  • [1]

    Kelton K F 1991 Solid State Physics (New York: Academic) pp75-178

    [2]

    Gasser U, Weeks E R, Schofield A, Pusey P N, Weitz D A 2001Science 292 258

    [3]

    Egami T 2007 J. Non-Cryst. Solids 353 3666

    [4]

    Kelton K F, Gangopadhyay A K, Kim T H, Lee G W 2006 J. Non-Cryst. Solids 352 5318

    [5]

    Frank F C 1952 Proc. R. Soc. London A 215 43

    [6]

    Yu D Q, Chen M, Yang H, Lü Y J 2009 Phil. Mag. Lett. 89 44

    [7]

    Yu D Q, Chen M, Han X J 2005 Phys. Rev. E 72 051202

    [8]

    Chen K Y, Liu H B, Li X P, Han Q Y, Hu Z Q 1995 J. Phys.:Condens. Matter 7 2379

    [9]

    Wang L, Li H, Bian X F, Sun M H, Liu X F, Liu H B, Chen K Y2000 Acta Phys. Sin. 49 45 (in Chinese) [王丽, 李辉, 边秀房, 孙民华, 刘相法,刘洪波, 陈魁英 2000 物理学报 49 45]

    [10]

    Wang H L, Wang X X, Wang Y, Liang H Y 2007 Acta Phys. Sin.56 1489 (in Chinese)[王海龙, 王秀喜, 王宇, 梁海弋 2007 物理学报 56 1489]

    [11]

    Pang H, Jin Z H, Lu K 2003 Phys. Rev. B 67 094113

    [12]

    Liu J, Zhao J Z, Hu Z Q 2006 Appl. Phys. Lett. 89 031903

    [13]

    Wang L, Peng C, Wang Y, Zhang Y 2006 Phys. Lett. A 350 69

    [14]

    Lai S K, Chen H C 1995 J. Phys.: Condens. Matter 7 1499

    [15]

    González D J, González L E, López J M, Stott M J 2004 Phys.Rev. B 69 031205

    [16]

    Haberland H, Hippler T, Donges J, Kostko O, Schmidt M, vonIssendorff B 2005 Phys. Rev. Lett. 94 035701

    [17]

    Hou Z Y, Liu R S, Liu H R, Tian Z A, Wang X, Zhou Q Y, ChenZ H 2007 J. Chem. Phys. 127 174503

    [18]

    Hou Z Y, Liu L X, Liu R S 2009 Acta Phys. Sin. 58 4817 (inChinese) [侯兆阳, 刘丽霞, 刘让苏 2009 物理学报 58 4817]

    [19]

    Hou Z Y, Liu L X, Liu R S, Tian Z A, Wang J G 2010 J. Appl.Phys. 107 083511

    [20]

    Wang S, Lai S K 1980 J. Phys. F 10 2717

    [21]

    Li D H, Li X R, Wang S 1986 J. Phys. F 16 309

    [22]

    Jin Z H, Lu K, Gong Y D, Hu Z Q 1997 J. Chem. Phys. 106 8830

    [23]

    Hoover W G, Ladd A J C, Moran B 1982 Phys. Rev. Lett. 481818

    [24]

    Evans D J 1983 J. Chem. Phys. 78 3297

    [25]

    Waseda Y 1980 The Structure of Non-Crystalline Materials (NewYork: McGraw-Hill)

    [26]

    Shimoji M (Translated by Guo G Q) 1987 Liquid Metal (Beijing:Science Press) p219 (in Chinese) [下地光雄 著, 郭淦钦 译 1987 液态金属 (北京:科学出版社) 第219页]

    [27]

    Honeycut J D, Andersen H C 1987 J. Phys. Chem. 91 4950

    [28]

    Kob W 1999 J. Phys.: Condens. Matter 11 R85

    [29]

    Kon W, Andersen H C 1994 Phys. Rev. Lett. 73 1376

    [30]

    Qi D W, Wang S 1991 Phys. Rev. B 44 884

    [31]

    Nelson D R 1983 Phys. Rev. B 28 5515

计量
  • 文章访问数:  6129
  • PDF下载量:  557
  • 被引次数: 0
出版历程
  • 收稿日期:  2011-04-11
  • 修回日期:  2011-07-12
  • 刊出日期:  2012-03-05

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