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Topological graph-based analysis of solid-state ion migration

التفاصيل البيبلوغرافية
العنوان: Topological graph-based analysis of solid-state ion migration
المؤلفون: Jimmy-Xuan Shen, Haoming Howard Li, Ann Rutt, Matthew K. Horton, Kristin A. Persson
المصدر: npj Computational Materials, Vol 9, Iss 1, Pp 1-5 (2023)
بيانات النشر: Nature Portfolio, 2023.
سنة النشر: 2023
المجموعة: LCC:Materials of engineering and construction. Mechanics of materials
LCC:Computer software
مصطلحات موضوعية: Materials of engineering and construction. Mechanics of materials, TA401-492, Computer software, QA76.75-76.765
الوصف: Abstract To accelerate the development of ion conducting materials, we present a general graph-theoretic analysis framework for ion migration in any crystalline structure. The nodes of the graph represent metastable sites of the migrating ion and the edges represent discrete migration events between adjacent sites. Starting from a collection of possible metastable migration sites, the framework assigns a weight to the edges by calculating the individual migration energy barriers between those sites. Connected pathways in the periodic simulation cell corresponding to macroscopic ion migration are identified by searching for the lowest-cost cycle in the periodic migration graph. To exemplify the utility of the framework, we present the automatic analyses of Li migration in different polymorphs of VO(PO4), with the resulting identification of two distinct crystal structures with simple migration pathways demonstrating overall
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 2057-3960
Relation: https://doaj.org/toc/2057-3960
DOI: 10.1038/s41524-023-01051-2
URL الوصول: https://doaj.org/article/ec1d14aba6844b0099677ece7b8471a0
رقم الأكسشن: edsdoj.1d14aba6844b0099677ece7b8471a0
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:20573960
DOI:10.1038/s41524-023-01051-2