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Statistical complexity of potential energy landscape as a dynamic signature of the glass transition

机译：潜在能源格局的统计复杂性，作为玻璃化转变的动态特征

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摘要

Dynamic heterogeneity is an intrinsic characteristic of amorphous materials that is closely related to the mysterious glass transition. However, there is seldom an intuitive physical parameter churacterizing the degree of dynamic heterogeneity and linking it quantitatively to the dynamic arrest phenomenon at the glass transition. Here, we propose a general theoretical protocol to explain the glass transition via a statistical parameter quantifying the dynamic heterogeneity of glass-forming systems. The parameter can be calculated using the concept of the Shannon information entropy associated with the variation in the activation barriers to local structural excitations on the underlying potential energy landscape, which can be explored extensively using the recently developed activation-relaxation technique in inherent structures spanning a wide range of contigurational space. The concept is demonstrated successfully in a model of a prototypical glass-forming system Cu_(50)Zr_(50). The Shannon entropy and statistical variation in the activation barriers are found to change dramatically at the glass-to-liquid transition and, therefore, can be treated as a novel signature of the glass transition, beyond the conventional thermodynamic indicators, such as the volume, potential energy, enthalpy, and heat capacity. The temperature-dependent Shannon entropy coincides with the evolution of the experimentally available stretching exponent during the glass-to-liquid transition and provides an intuitive explanation for the obscure decrease in dynamic heterogeneity from a metastable glass to an equilibrium liquid. Finally, possible relationships among structures, thermodynamics, and dynamics are discussed in terms of quantitative correlations among the structural Shannon entropy, excess total entropy, and dynamic Shannon entropy, respectively.
机译：动态异质性是非晶材料的固有特性，与神秘的玻璃化转变密切相关。但是，很少有直观的物理参数来描述动态异质性的程度，并将其定量地关联到玻璃化转变时的动态停滞现象。在这里，我们提出了一个通用的理论协议，通过统计参数来解释玻璃化转变，该统计参数量化了玻璃成型系统的动态异质性。可以使用香农信息熵的概念来计算参数，该信息与潜在势能景观上的局部结构激发的激活势垒的变化有关，可以使用最近开发的激活松弛技术在跨越结构的固有结构中进行广泛探索。广泛的连续空间。该概念已在原型玻璃成型系统Cu_（50）Zr_（50）的模型中成功演示。发现香农熵和活化势垒的统计变化在玻璃到液体的转变过程中发生了巨大变化，因此，除了常规的热力学指标（例如体积，势能，焓和热容。与温度有关的香农熵与玻璃到液体转变过程中实验可用的拉伸指数的演变相吻合，并为从亚稳态玻璃到平衡液体的动态异质性的模糊减少提供了直观的解释。最后，分别根据结构香农熵，过量总熵和动态香农熵之间的定量相关性，讨论了结构，热力学和动力学之间的可能关系。

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  • 来源
    《Physical review》 |2020年第6期|064205.1-064205.14|共14页
  • 作者

    Dong Han; Dan Wei; Peng-Hui Cao; Yun-Jiang Wang; Lan-Hong Dai;

  • 作者单位

    State Key Laboratory of Nonlinear Mechanics Institute of Mechanics Chinese Academy of Sciences Beijing 100190 China School of Engineering Science University of Chinese Academy of Sciences Beijing 100049 China;

    Department of Mechanical and Aerospace Engineering University of California. Irvine California 92697 USA Department of Materials Science and Engineering University of California Irvine California 92697 USA;

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