Thermal Stability of Two-Dimensional Titanium Carbides Tiₙ₊₁Cₙ (MXenes) from Classical Molecular Dynamics Simulations
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.
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
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)
Article - Journal
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01 Mar 2019