Atomic Mechanism of Liquid鈥揋lass Transition for Ca7Mg3 Alloy

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• 作者：Zhao-Yang Hou ; Li-Xia Liu ; Ze-An Tian ; Rang-Su Liu ; Yu Shu ; Jin-Guo Wang
• 刊名：The Journal of Physical Chemistry B
• 出版年：2012
• 出版时间：July 5, 2012
• 年：2012
• 卷：116
• 期：26
• 页码：7746-7753
• 全文大小：506K
• 年卷期：v.116,no.26(July 5, 2012)
• ISSN：1520-5207

文摘

The atomic mechanism of liquid鈥揼lass transition for Ca₇Mg₃ alloy during the rapid quenching processes is studied by the molecular dynamics simulations. The temperature dependences of structural, thermodynamic, and dynamic properties during the liquid鈥揼lass transition have been investigated. It is found that onset temperatures where these different properties begin to deviate from the equilibrium liquid are identical and near the melting temperature T_m. The liquid鈥揼lass transition temperatures in structure (T_g^Str) and dynamics (T_g^Dyn) are identical and higher than the calorimetric one (T_g^Cal), which are consistent with many experiments and computer simulations. The solid- and liquid-like atoms are defined by the Debye鈥揥aller factor. It reveals that the solid-like atoms hold lower potential and higher degree of local order. On the basis of the evolution of solid-like atoms, the atomic mechanisms in structure, thermodynamics, and dynamics transition are systematically elucidated, which are consistent with the potential energy landscape.