Thermal stability of two-dimensional titanium carbides Ti n+1 C n (MXenes) from classical molecular dynamics simulations
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Research Letter
Thermal stability of two-dimensional titanium carbides Tin+1Cn (MXenes) from classical molecular dynamics simulations Vadym Borysiuk , Sumy State University, 40007 Sumy, Ukraine Vadym N. Mochalin, 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] (Received 23 September 2018; accepted 4 January 2019)
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.
Introduction Thermal stability is one of the most important attributes of any material used in manufacturing of electronic devices. Thermal stability is even more important in various nanotechnologies, as the nanomaterials are typically characterized by lower melting points compared to their counterpart bulk materials.[1,2] Two-dimensional (2D) titanium carbides Tin+1Cn are relatively new nanomaterials that belong to a large family of MXenes—transition metal carbides and nitrides with a thickness from 3 atomic layers and more.[3] Recent studies have revealed extraordinary electrical and electrochemical properties of MXenes, which, together with their unique 2D structure and hydrophilicity make them promising materials for supercapacitors, Li and beyond lithium batteries, hydrogen storage, optical and THz applications[4,5] and environment sensing,[6] triboelectric energy generation and harvesting, etc.[7–12] Besides this, due to their high mechanical properties, namely high Young’s modulus[13–16] and bending rigidity exceeding that of monoatomic layer materials such as graphene or hexagonal boron nitride,[14,17] MXenes are advantageous for applications in composites, sensors, and resonators where high frequency of vibrations is required. Thus, the investigation of thermal properties and determination of the range of temperatures where MXenes preserve their 2D structure is an important task. Experimental studies of thermal stability of Ti2C and Ti3C2 MXenes are presented in Refs. 18 and 19, where authors studied thermal stability, phase transformations, and oxidation of MXenes terminated with F and OH surface functional groups during heating under oxygen and argon atmospheres. According to Ref. 19 Ti3C2 MXene with F/OH surface
terminations is stable under argon atmosphere at temperatures up to 800°C. At the same time, the authors reported that at 200°C under oxyge
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