دورية أكاديمية
Topological graph-based analysis of solid-state ion migration
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 |
تدمد: | 20573960 |
---|---|
DOI: | 10.1038/s41524-023-01051-2 |