Leishangthem, Premkumar ; Ahmad, Faizyab ; Das, Shankar (2021) Localization, Disorder, and Entropy in a Coarse-Grained Model of the Amorphous Solid Entropy, 23 (9). p. 1171. ISSN 1099-4300
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Official URL: http://doi.org/10.3390/e23091171
Related URL: http://dx.doi.org/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.
Item Type: | Article |
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Source: | Copyright of this article belongs to Molecular Diversity Preservation International [MDPI]. |
Keywords: | Density Functional Theory; Vibrational Modes; Free Energy Landscape. |
ID Code: | 135567 |
Deposited On: | 26 Mar 2023 05:53 |
Last Modified: | 26 Mar 2023 05:53 |
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