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

doi:10.7498/aps.61.136401

摘要

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.

关键词:

Abstract

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.

Keywords:

作者及机构信息

1.
长安大学应用物理系, 西安 710064;

2.
湖南大学物理与微电子科学学院, 长沙 410082

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.

Authors and contacts

1.
Department of Applied Physics, Chang'an University, Xi'an 710064, China;

2.
School of Physics and Microelectronics Science, Hunan University, Changsha 410082, China

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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施引文献

[1]	Klement W, Willens R H, Duwez P 1960 Nature 187 869
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[8]
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[13]
[14]
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[16]
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[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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[28]
[29]	Gtze W, Sjgren L 1992 Rep. Prog. Phys. 55 241
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[31]
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[34]
[35]	Chen K Y, Li Q C 1993 Acta Phys. Sin. 42 1491 (in Chinese) [陈魁英, 李庆春 1993 42 1491]
[36]	Qi D W, Wang S 1991 Phys. Rev. B 44 884
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[38]	Hou Z Y, Liu L X, Liu R S, Tian Z A, Wang J G 2010 J. Appl. Phys. 107 083511
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