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

Published online by Cambridge University Press:  29 January 2019

Vadym Borysiuk Open the ORCID record for Vadym Borysiuk [Opens in a new window]  and
Vadym N. Mochalin
Vadym Borysiuk
Affiliation:
Sumy State University, 40007 Sumy, Ukraine
Vadym N. Mochalin*
Affiliation:
Department of Chemistry and Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, Missouri 65409, USA
*
Address all correspondence to Vadym N. Mochalin at [email protected]
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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.

Type
Research Letters
Information
MRS Communications , Volume 9 , Issue 1 , March 2019 , pp. 203 - 208
Copyright
Copyright © Materials Research Society 2019 

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