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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Free energy landscape approach to glass transition
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Free energy landscape approach to glass transition

机译：自由能源景观方法实现玻璃过渡

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摘要

As a Landau-type theory for the glass transition, we present a free energy landscape (FEL) picture which provides a unified understanding of glass transition singularities and show that the FEL can really be calculated by a theoretical and a computational approach. We first give a clear definition of the FEL and argue that there are two kinds of cooperative rearranging region. One is the region defined by the difference between two adjacent basins which could be called simultaneously rearranged region and the other is the atoms involved in the excited state between two adjacent basins. Exploiting the density functional theory, we obtain the FEL for a relaxation process which is characterized by a string motion and determine the size of the cooperatively rearranging region. We also show that the FEL can be determined by the principal component analysis for time dependent configuration obtained by the MD simulation. (c) 2006 Elsevier B.V. All rights reserved.
机译：作为用于玻璃化转变的Landau型理论，我们提供了自由能态（FEL）图片，该图提供了对玻璃化转变奇点的统一理解，并表明可以通过理论和计算方法真正地计算出FEL。我们首先给出FEL的明确定义，并指出存在两种类型的协作重排区域。一个是由两个相邻池之间的差异所定义的区域，可以称为同时重排区域，另一个是两个相邻池之间处于激发态的原子。利用密度泛函理论，我们获得了以弦运动为特征的松弛过程的FEL，并确定了协同重排区域的大小。我们还表明，可以通过MD仿真获得的时间相关配置的主成分分析来确定FEL。 （c）2006 Elsevier B.V.保留所有权利。

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