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Thermal stability of two-dimensional titanium carbides Tin+1Cn (MXenes) from classical molecular dynamics simulations

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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.

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Figure 1.
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Abbreviations

T:

The temperature of the sample

q t :

Lindemann index of an atom i

q:

Lindemann index of the sample

q c :

Critical value of the Lindemann index

r ij :

The distance between atoms i and j

N:

The total number of atoms in the sample

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Acknowledgments

VB is grateful to Ministry of Education and Science of Ukraine for financial support (Project No. 0117U003923).

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Authors and Affiliations

  1. Sumy State University, 40007, Sumy, Ukraine

    Vadym Borysiuk

  2. Department of Chemistry and Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, Missouri, 65409, USA

    Vadym N. Mochalin

Authors
  1. Vadym Borysiuk
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Correspondence to Vadym N. Mochalin.

Nomenclature

T

The temperature of the sample

q i

Lindemann index of an atom i

q

Lindemann index of the sample

q c

Critical value of the Lindemann index

r ij

The distance between atoms i and j

N

The total number of atoms in the sample

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Borysiuk, V., Mochalin, V.N. Thermal stability of two-dimensional titanium carbides Tin+1Cn (MXenes) from classical molecular dynamics simulations. MRS Communications 9, 203–208 (2019). https://doi.org/10.1557/mrc.2019.2

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