Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials

doi:10.3389/fmats.2022.855681

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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
刊名	FRONTIERS IN MATERIALS
	2022-03-14
卷号	9 页码:8
关键词	shannon entropy structure-property relationship amorphous materials potential-energy landscape boson peak
ISSN号	2296-8016
DOI	10.3389/fmats.2022.855681
通讯作者	Wang, Yun-Jiang(yjwang@imech.ac.cn)
英文摘要	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.
分类号	二类
资助项目	National Natural Science Foundation of China[12072344] ; Youth Innovation Promotion Association of the Chinese Academy of Sciences[2017025]
WOS关键词	MOLECULAR-DYNAMICS ; RELAXATION ; ORDER ; FLOW
WOS研究方向	Materials Science
语种	英语
WOS记录号	WOS:000777058300001
资助机构	National Natural Science Foundation of China ; Youth Innovation Promotion Association of the Chinese Academy of Sciences
其他责任者	Wang, Yun-Jiang
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/88835]
专题	力学研究所_非线性力学国家重点实验室
作者单位	1.Univ Chinese Acad Sci, Sch Engn Sci, Beijing, Peoples R China 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing, Peoples R China;
推荐引用方式 GB/T 7714	Yang ZY,Wang YJ. Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials[J]. FRONTIERS IN MATERIALS,2022,9:8.
APA	杨增宇,&王云江.(2022).Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials.FRONTIERS IN MATERIALS,9,8.
MLA	杨增宇,et al."Ergodic Structural Diversity Predicts Dynamics in Amorphous Materials".FRONTIERS IN MATERIALS 9(2022):8.