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非晶态固体粗粒化模型中的局域化、无序与熵

Localization, Disorder, and Entropy in a Coarse-Grained Model of the Amorphous Solid.

作者信息

Leishangthem Premkumar, Ahmad Faizyab, Das Shankar P

机构信息

School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067, India.

出版信息

Entropy (Basel). 2021 Sep 6;23(9):1171. doi: 10.3390/e23091171.

Abstract

We study the role of disorder in producing the metastable states in which the extent of mass localization is intermediate between that of a liquid and a crystal with long-range order. We estimate the corresponding entropy with the coarse-grained description of a many-particle system used in the classical density functional model. We demonstrate that intermediate localization of the particles results in a change of the entropy from what is obtained from a microscopic approach using for sharply localized vibrational modes following a Debye distribution. An additional contribution is included in the density of vibrational states g(ω) to account for this excess entropy. A corresponding peak in g(ω)/ω2 vs. frequency ω matches the characteristic boson peak seen in amorphous solids. In the present work, we also compare the shear modulus for the inhomogeneous solid having localized density profiles with the corresponding elastic response for the uniform liquid in the limit of high frequencies.

摘要

我们研究无序在产生亚稳态中的作用,在这些亚稳态中,质量局域化程度介于液体和具有长程有序的晶体之间。我们用经典密度泛函模型中使用的多粒子系统的粗粒化描述来估计相应的熵。我们证明,粒子的中间局域化导致熵从使用德拜分布的尖锐局域化振动模式的微观方法所得到的熵发生变化。振动态密度g(ω)中包含了一个额外贡献以解释这种过剩熵。g(ω)/ω² 与频率 ω 的相应峰值与非晶态固体中看到的特征玻色子峰相匹配。在本工作中,我们还比较了具有局域密度分布的非均匀固体的剪切模量与高频极限下均匀液体的相应弹性响应。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1308/8468715/b60fccd16899/entropy-23-01171-g001.jpg

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