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Microscopic Model of Intermediate Phase in Flexible to Rigid Transition
Frontiers in Physics ( IF 1.9 ) Pub Date : 2020-11-30 , DOI: 10.3389/fphy.2020.619320
Aldo Sayeg Pasos-Trejo , Atahualpa S. Kraemer

We introduce a lattice gas model with a modified Hamiltonian considering different energy for cycles of connected atoms. The system can be interpreted as a chalcogenide glass with pollutants forming floppy and rigid structures. We consider an energetic penalization for redundant bonds in the network. This penalization allows us to incorporate the topology constraints of rigidity in the network to study the thermodynamics of the system. We observe, depending on the parameter used for the penalization, that the system exhibits a typical first-order phase transition, or a stepped transition between the low and high density while varying the chemical potential. We also observe a hysteresis loop in the density and energy of the system. We use the area of these loops to calculate the irreversible enthalpy. There are two regimes, one where the enthalpy decreases linearly and the other with almost constant enthalpy. As the enthalpy is almost constant and very low, we interpreted this as the intermediate phase of the chalcogenide glasses.



中文翻译:

柔性到刚性过渡中间相的微观模型

我们介绍了一种带有修正哈密顿量的晶格气体模型,其中考虑了连接原子循环的不同能量。该系统可以解释为硫属化物玻璃,污染物形成松散的刚性结构。我们考虑对网络中的冗余债券进行有力的惩罚。这种惩罚使我们能够将刚性的拓扑约束纳入网络中,以研究系统的热力学。我们观察到,根据用于惩罚的参数,系统显示出典型的一阶相变或低密度和高密度之间的阶跃转变,同时改变了化学势。我们还在系统的密度和能量中观察到一个磁滞回线。我们使用这些循环的面积来计算不可逆的焓。有两种制度,一个是焓呈线性下降,另一个是几乎恒定的焓。由于焓几乎恒定且非常低,我们将其解释为硫属化物玻璃的中间相。

更新日期:2021-02-05
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