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Depicting Defects in Metallic Glasses by Atomic Vibrational Entropy. | LitMetric

Depicting Defects in Metallic Glasses by Atomic Vibrational Entropy.

J Phys Chem Lett

State Key Laboratory of Metastable Materials Science and Technology, and College of Materials Science and Engineering, Yanshan University, Qinhuangdao 066004, China.

Published: August 2023

AI Article Synopsis

Article Abstract

Due to the chaotic structure of amorphous materials, it is challenging to identify defects in metallic glasses. Here we tackle this problem from a thermodynamic point of view using atomic vibrational entropy, which represents the inhomogeneity of atomic contributions to vibrational modes. We find that the atomic vibrational entropy is correlated to the vibrational mean-square displacement and polyhedral volume of atoms, revealing the critical role of vibrational entropy in bridging dynamics, thermodynamics, and structure. On this method, the local vibrational entropy obtained by coarse-graining the atomic vibrational entropy in space can distinguish more effectively between liquid-like and solid-like atoms in metallic glasses and establish the correlation between the local vibrational entropy and the structure of metallic glasses, offering a route to predict the plastic events from local vibrational entropy. The local vibration entropy is a good indicator of thermally activated and stress-driven plastic events, and its predictive ability is better than that of the structural indicators.

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Source
http://dx.doi.org/10.1021/acs.jpclett.3c01674DOI Listing

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