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Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials
Yang ZY(杨增宇)1,2; Wang YJ(王云江)1,2
Source PublicationFRONTIERS IN MATERIALS
2022-03-14
Volume9Pages:8
ISSN2296-8016
Abstract

Identification of flexible local environments from a disordered medium has been a long-standing challenge. Here, we introduce a time-relevant structural Shannon entropy as a unique feature of the atomic-scale environment in glass, which is based on a metric of the time-invariant, or ergodic, and Voronoi structural diversity that an atom experiences during a sufficiently long-time thermal fluctuation. This new concept of time-relevant Shannon entropy simultaneously integrates the static topology and the vibrational feature such that it potentially probes all the possible configurational space in a sub-basin of the local potential energy landscape. This structural representation is not only capable of predicting the energy barrier of an elementary structural excitation but also demonstrates a robust correlation with the boson peak in metallic glasses, although the physical entity is defined from a purely structural aspect. The proposition, therefore, represents a successful demonstration of the physics-informed structure-property relationship in amorphous materials.

Keywordshannon entropy structure-property relationship amorphous materials potential-energy landscape boson peak
DOI10.3389/fmats.2022.855681
Indexed BySCI ; EI
Language英语
WOS IDWOS:000777058300001
WOS KeywordMOLECULAR-DYNAMICS ; RELAXATION ; ORDER ; FLOW
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
Funding ProjectNational Natural Science Foundation of China[12072344] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences[2017025]
Funding OrganizationNational Natural Science Foundation of China ; Youth Innovation Promotion Association of the Chinese Academy of Sciences
Classification二类
Ranking1
ContributorWang, Yun-Jiang
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://dspace.imech.ac.cn/handle/311007/88836
Collection非线性力学国家重点实验室
Affiliation1.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing, Peoples R China;
2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing, Peoples R China
Recommended Citation
GB/T 7714
Yang ZY,Wang YJ. Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials[J]. FRONTIERS IN MATERIALS,2022,9:8.Rp_Au:Wang, Yun-Jiang
APA Yang ZY,&Wang YJ.(2022).Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials.FRONTIERS IN MATERIALS,9,8.
MLA Yang ZY,et al."Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials".FRONTIERS IN MATERIALS 9(2022):8.
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