Article
Thermal Stability of Two-Dimensional Titanium Carbides Tiₙ₊₁Cₙ (MXenes) from Classical Molecular Dynamics Simulations
MRS Communications
Abstract
We report the classical molecular dynamics (MD) study of thermal stability of three two-dimensional (2D) titanium carbides Ti2C, Ti3C2, and Ti4C3 (MXenes). Thermal properties of 2D nanomaterials are of fundamental importance and raise particular interest due to their potential applications in nanoelectronics. To investigate the behavior of Tin+1Cn MXenes during heating, structural parameters such as Lindemann indexes, radial distribution functions, and atomistic configurations were calculated. The analysis of MD data allowed us to obtain approximate values of MXene degradation temperatures that are 1050, 1500, and 1700 K for Ti2C, Ti3C2, and Ti3C4 MXenes, respectively.
Department(s)
Chemistry
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
- Distribution functions,
- Thermodynamic stability,
- Titanium carbide, Classical molecular dynamics,
- Degradation temperatures,
- Radial distribution functions,
- Structural parameter,
- Two Dimensional (2 D), Molecular dynamics
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2019 Materials Research Society, All rights reserved.
Publication Date
3-1-2019
Publication Date
01 Mar 2019
Disciplines
Citation Information
Vadym Borysiuk and Vadym Mochalin. "Thermal Stability of Two-Dimensional Titanium Carbides Tiₙ₊₁Cₙ (MXenes) from Classical Molecular Dynamics Simulations" MRS Communications Vol. 9 Iss. 1 (2019) p. 203 - 208 ISSN: 2159-6859; 2159-6867 Available at: http://works.bepress.com/vadym-mochalin/79/