Thermal Stability of Two-Dimensional Titanium Carbides Tiₙ₊₁Cₙ (MXenes) from Classical Molecular Dynamics Simulations

Author

Vadym Borysiuk
Vadym Mochalin, Missouri University of Science and TechnologyFollow

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 Ti_n+1C_n 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.

Recommended Citation

V. Borysiuk and V. Mochalin, "Thermal Stability of Two-Dimensional Titanium Carbides Tiₙ₊₁Cₙ (MXenes) from Classical Molecular Dynamics Simulations," MRS Communications, vol. 9, no. 1, pp. 203 - 208, Cambridge University Press, Mar 2019.

The definitive version is available at https://doi.org/10.1557/mrc.2019.2

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

International Standard Serial Number (ISSN)

2159-6859; 2159-6867

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2019 Materials Research Society, All rights reserved.

Publication Date

01 Mar 2019