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Ca70Mg30金属玻璃形成过程热力学、 动力学和结构特性转变机理的模拟研究

徐春龙 侯兆阳 刘让苏

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Ca70Mg30金属玻璃形成过程热力学、 动力学和结构特性转变机理的模拟研究

徐春龙, 侯兆阳, 刘让苏

Simulation study on thermodynamic, dynamic and structural transition mechanisms during the formation of Ca70Mg30 metallic glass

Xu Chun-Long, Hou Zhao-Yang, Liu Rang-Su
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  • 采用分子动力学方法对Ca70Mg30合金快速凝固玻璃形成过程进行了计算机模拟, 深入分析了液-固玻璃转变过程热力学、 动力学和结构特性的转变机理, 对不同方法所确立的玻璃转变温度之间的关系进行了探讨. 结果表明: 本模拟计算所获得的Ca70Mg30金属玻璃的结构因子和玻璃转变温度均与实验结果符合, 而且二十面体局域结构对Ca70Mg30金属玻璃的形成起决定性作用. 由于周围原子形成的瞬时笼子效应, 过冷液体动力学特性逐渐偏离Arrhenius规律而满足模态耦合理论的幂指数规律. 动力学玻璃转变温度接近于微观结构玻璃转变温度, 但高于热力学玻璃转变温度; 而且它们与理想动力学玻璃转变温度之间满足Odagaki关系.
    The rapid quenching process of Ca70Mg30 alloy is simulated by using the molecular dynamics method. During the liquid-glass transition process, the thermodynamic, dynamic and structural transition mechanisms are investigated deeply, and the relations between glass transition temperatures determined by different methods are discussed. It is found that both the simulated structural factor of Ca70Mg30 metallic glass and glass transition temperature are consistent with the experimental results, and the icosahedral local configuration plays a critical role in the formation of Ca70Mg30 metallic glass. The dynamic property of supercooled liquid gradually deviates from the Arrhenius law and satisfies the MCT power law due to the cage effect formed by neighbor atoms. It is also found that the structural glass transition temperature is close to the dynamic one, and they are higher than the calorimetric glass transition temperature. The relationship between them and the ideal dynamic glass transition temperature satisfies the Odagaki relation.
    • 基金项目: 国家自然科学基金(批准号: 51101022) 和中央高校基本科研业务费(批准号: CHD2010JC083, CHD2012JC096) 资助的课题.
    • Funds: Project supported by the National Natural Foundation of China (Grant No. 51101022) the Fundamental Research Funds for the Central Universities of Ministry of Education of China (Grant Nos. CHD2010JC083, CHD2012JC096).
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    Klement W, Willens R H, Duwez P 1960 Nature 187 869

    [2]

    Wang W H, Dong C, Shek C H 2004 Mater. Sci. Eng. R 44 45

    [3]
    [4]
    [5]

    Inoue A, Takeuchi A 2011 Acta Mater. 59 2243

    [6]
    [7]

    Dai L H, Jiang M Q 2007 Adv. Mech. 37 346 (in Chinese) [戴兰宏, 蒋敏强 2007 力学进展 37 346]

    [8]
    [9]

    Anderson P W 1995 Science 267 1615

    [10]

    Wendt H R, Abraham F F 1978 Phys. Rev. Lett. 41 1244

    [11]
    [12]

    Li D H, Moore, R A, Wang S 1988 J. Chem. Phys. 88 2700

    [13]
    [14]
    [15]

    Qi Y, hin T, Kimura Y, Goddard III W A 1999 Phys. Rev. B 59 05205

    [16]
    [17]

    Zhang Y N, Wang L, Wang W M 2007 J. Phys.: Condens. Matter 19 196106

    [18]

    Li X P, Han Q Y, Liu H B, Chen K Y, Hu Z Q 1995 Acta Metal. Sin. 31 A356 (in Chinese) [李小平, 韩其勇, 刘洪波, 陈魁英, 胡状麒 1995 金属学报 31 A356]

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    [23]

    Dzugutov M, Simdyankin S I, Zetterling F H M 2002 Phys. Rev. Lett. 89 195701

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    Liang Y C, Liu R S, Liu R S, Zhou L L, Tian Z A, Liu Q H 2010 Acta Phys. Sin. 59 7930 (in Chinese) [梁永超, 刘让苏, 朱轩民, 周丽丽, 田泽安, 刘全慧 2010 物理学报 59 7930]

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    [27]

    Sun Y L, Shen J, Valladares A A 2009 J. Non-Cryst. Solids 106 073520

    [28]
    [29]

    Gtze W, Sjgren L 1992 Rep. Prog. Phys. 55 241

    [30]

    Suck J B, Rudin H, Gntherodt H J, Beck H 1981 J. Phys. C: Solid State Phys. 14 2305

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    [32]

    Hafner J 1983 Phys. Rev. B 27 678

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

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

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    Hoover W G, Ladd A J C and Moran B 1982 Phys. Rev. Lett. 48 1818

    [51]
    [52]
    [53]

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

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    [56]
    [57]

    Vollmayr K, Kob W, Binder K 1996 Phys. Rev. B 54 15808

    [58]
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    [61]

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    [62]
    [63]

    Fulcher G S 1925 J. Am. Ceram. Soc. 8 339

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    Tammann G, Hesse G 1926 Z. Anorg. Allg. Chem. 156 245

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出版历程
  • 收稿日期:  2011-10-13
  • 修回日期:  2011-11-12
  • 刊出日期:  2012-07-05

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