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

View/ Open
File version
Accepted Manuscript (AM)
Author(s)
Kazemi, Seyedeh Alieh
Wang, Yun
Year published
2020
Metadata
Show full item recordAbstract
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 ...
View more >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.
View less >
View more >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.
View less >
Journal Title
Journal of Physics: Condensed Matter
Volume
32
Issue
11
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