Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/193031
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Liberto, Giovanni Di | - |
dc.contributor.author | Morales García, Ángel | - |
dc.contributor.author | Bromley, Stefan Thomas | - |
dc.date.accessioned | 2023-02-03T15:38:03Z | - |
dc.date.available | 2023-02-03T15:38:03Z | - |
dc.date.issued | 2022-10-20 | - |
dc.identifier.issn | 1463-9076 | - |
dc.identifier.uri | http://hdl.handle.net/2445/193031 | - |
dc.description.abstract | From grain boundaries and heterojunctions to manipulating 2D materials, solid-solid interfaces play a key role in many technological applications. Understanding and predicting properties of these complex systems present an ongoing and increasingly important challenge. Over the last few decades computer simulation of interfaces has become vastly more powerful and sophisticated. However, theoretical interface screening remains based on largely heuristic methods and is strongly biased to systems that are amenable to modelling within constrained periodic cell approaches. Here we present an unconstrained and generally applicable non-periodic screening approach for systematic exploration of material's interfaces based on extracting and aligning disks from periodic reference slabs. Our disk interface method directly and accurately describes how interface structure and energetic stability depends on arbitrary relative displacements and twist angles of two interacting surfaces. The resultant detailed and comprehensive energetic stability maps provide a global perspective for understanding and designing interfaces. We confirm the power and utility of our method with respect to the catalytically important TiO2 anatase (101)/(001) and TiO2 anatase (101)/rutile (110) interfaces. | - |
dc.format.extent | 10 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1038/s41467-022-33414-6 | - |
dc.relation.ispartof | Physical Chemistry Chemical Physics, 2022, vol. 13, num. 1, p. 1-10 | - |
dc.relation.uri | https://doi.org/10.1038/s41467-022-33414-6 | - |
dc.rights | cc-by (c) Liberto, Giovanni Di et al., 2022 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Ciència dels materials | - |
dc.subject.classification | Sistemes complexos | - |
dc.subject.classification | Nanoestructures | - |
dc.subject.other | Materials science | - |
dc.subject.other | Complex systems | - |
dc.subject.other | Nanostructures | - |
dc.title | An unconstrained approach to systematic structural and energetic screening of materials interfaces | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 726230 | - |
dc.date.updated | 2023-02-03T15:38:03Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
726230.pdf | 4.43 MB | Adobe PDF | View/Open |
This item is licensed under a
Creative Commons License