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  • Super strong 2D titanium carbide MXene-based materials: a theoretical prediction

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    Kazemi269768Accepted.pdf (644.1Kb)
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    Accepted Manuscript (AM)
    Author(s)
    Kazemi, Seyedeh Alieh
    Wang, Yun
    Griffith University Author(s)
    Wang, Yun
    Kazemi, Seyedeh Alieh
    Year published
    2020
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    Abstract
    The 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 ...
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    The 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.
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    Journal Title
    Journal of Physics: Condensed Matter
    Volume
    32
    Issue
    11
    DOI
    https://doi.org/10.1088/1361-648X/ab5bd8
    Copyright Statement
    © 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.
    Subject
    Condensed matter physics
    Materials engineering
    Nanotechnology
    Science & Technology
    Physical Sciences
    Physics, Condensed Matter
    Physics
    titanium carbide MXenes
    Publication URI
    http://hdl.handle.net/10072/396423
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    • Journal articles

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