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dc.contributor.authorKazemi, Seyedeh Alieh
dc.contributor.authorWang, Yun
dc.date.accessioned2020-08-16T23:14:24Z
dc.date.available2020-08-16T23:14:24Z
dc.date.issued2020
dc.identifier.issn0953-8984
dc.identifier.doi10.1088/1361-648X/ab5bd8
dc.identifier.urihttp://hdl.handle.net/10072/396423
dc.description.abstractThe discovery of strong materials is essential in materials science and engineering. It becomes more significant to the practical applications of two-dimensional (2D) materials. In this study, the mechanical properties of all known 2D titanium carbide-based MXene monolayers have been systematically investigated by means of the density functional theory computations. Both the impacts of the thickness of the MXenes and the surface functionalization have been considered. Our results reveal that the in-plane planar elastic constants, Young's moduli and Shear moduli increase over the thickness. Moreover, they are enhanced by the terminal groups of surface functionalization. And the oxygen terminal group has the largest influence. As a result, the 2D Ti4C3O2 is the strongest one among all 2D titanium carbide-based MXene, which is even stronger than the graphene. Our prediction provides the theoretical foundation for the specific application of MXenes that demands superior mechanical properties.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherIOP Publishing
dc.relation.ispartofissue11
dc.relation.ispartofjournalJournal of Physics: Condensed Matter
dc.relation.ispartofvolume32
dc.subject.fieldofresearchCondensed matter physics
dc.subject.fieldofresearchMaterials engineering
dc.subject.fieldofresearchNanotechnology
dc.subject.fieldofresearchcode5104
dc.subject.fieldofresearchcode4016
dc.subject.fieldofresearchcode4018
dc.subject.keywordsScience & Technology
dc.subject.keywordsPhysical Sciences
dc.subject.keywordsPhysics, Condensed Matter
dc.subject.keywordsPhysics
dc.subject.keywordstitanium carbide MXenes
dc.titleSuper strong 2D titanium carbide MXene-based materials: a theoretical prediction
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationKazemi, SA; Wang, Y, Super strong 2D titanium carbide MXene-based materials: a theoretical prediction, Journal of Physics: Condensed Matter, 2020, 32 (11)
dc.date.updated2020-08-11T04:45:09Z
dc.description.versionAccepted Manuscript (AM)
gro.rights.copyright© 2020 Institute of Physics Publishing. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher.Please refer to the journal's website for access to the definitive, published version.
gro.hasfulltextFull Text
gro.griffith.authorWang, Yun


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