Journal article
Bending rigidity of two-dimensional titanium carbide (MXene) nanoribbons: A molecular dynamics study
Computational materials science, v 143, pp 418-424
15 Feb 2018
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Abstract
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•Tin+1Cn MXenes were investigated under bending deformation via classical MD.•Central deflections and bending rigidity of the samples were calculated.•Bending rigidity of the Ti2C nanoribbon, estimated within linear regime is 5.2 eV.•Minimal bending rigidity obtained for Ti3C2 and Ti4C3 samples, is 49.5 and 47.4 eV.•According to calculated values Ti2C is more resistant towards bending than graphene.
Two-dimensional (2D) transition metal carbides and nitrides (MXenes) were predicted to possess high mechanical properties, similar to their bulk counterparts – refractory carbides and nitrides, that represent some of the hardest materials. Bending rigidity is one of the most important and poorly understood mechanical characteristics of MXenes distinguishing them from many other single-atom thick 2D materials. We present results of in silico study of bending deformation of nanoribbons of three different 2D titanium carbides (Ti2C, Ti3C2 and Ti4C3). Dynamical behavior of the samples under applied bending load was simulated via classical molecular dynamics. The central deflection and bending rigidity of the MXene nanoribbons as a function of applied force were calculated. Calculated bending rigidity of the Ti2C nanoribbon is 5.21 eV at small deflections and nonlinearly increases at larger deflections, reaching the maximum magnitude of 12.79 eV before the onset of disintegration.
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Details
- Title
- Bending rigidity of two-dimensional titanium carbide (MXene) nanoribbons: A molecular dynamics study
- Creators
- Vadym N Borysiuk - Sumy State University, 40007 Sumy, UkraineVadym N Mochalin - Department of Chemistry and Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, MO 65409, United StatesYury Gogotsi - Department of Materials Science and Engineering, and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA 19104, United States
- Publication Details
- Computational materials science, v 143, pp 418-424
- Publisher
- Elsevier
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000424900000049
- Scopus ID
- 2-s2.0-85036463953
- Other Identifier
- 991014969890204721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary