Nuclear Science and Techniques

《核技术》(英文版) ISSN 1001-8042 CN 31-1559/TL     2019 Impact factor 1.556

Nuclear Science and Techniques ›› 2019, Vol. 30 ›› Issue (11): 172 doi: 10.1007/s41365-019-0688-x


First-principles study on the mechanical properties of M2CT2 (M = Ti, Zr, Hf; T = O, F, OH) MXenes

Yu-Chang Lu1,2 • Cui-Lan Ren1,3 • Chang-Ying Wang4 • Ya-Ru Yin1,2 • Han Han1 • Wei Zhang1,3 • Ping Huai1,5,6   

  1. 1 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
    2 University of Chinese Academy of Sciences, Beijing 100049, China
    3 Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China
    4 Changzhou Institute of Technology, Changzhou 213032, China
    5 Center of Shanghai Light Source, Shanghai Advanced Research Institute, Shanghai 201204, China
    6 School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China
  • Received:2019-05-17 Revised:2019-07-01 Accepted:2019-07-09
  • Contact: Cui-Lan Ren
  • Supported by:
    The study was partially supported by the National Natural Science Foundation of China (Nos. 11605273 and 11847064), the Shanghai Municipal Science and Technology Commission (No. 16ZR1443100).
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Yu-Chang Lu, Cui-Lan Ren, Chang-Ying Wang, Ya-Ru Yin, Han Han, Wei Zhang, Ping Huai. First-principles study on the mechanical properties of M2CT2 (M = Ti, Zr, Hf; T = O, F, OH) MXenes.Nuclear Science and Techniques, 2019, 30(11): 172     doi: 10.1007/s41365-019-0688-x

Abstract: Two-dimensional (2D) transition metal carbides known as MXenes belong to a new branch of 2D material family, and their fundamental properties vary with their compositions and surface functionalizations. In this study, the structural and ideal mechanical properties of M2C-type MXenes and their functionalized M2CT2 MXenes (M = Ti, Zr, Hf; T = O, F, OH) were systematically examined via first-principles methods. The stress–strain curves of the MXenes under homogenous biaxial and uniaxial tension are identified, and the fundamental quantities (e.g., Young’s modulus, in-plane stiffness, and Poisson’s ratio) are addressed. With significantly higher strength and extended critical strains, the M2CO2 MXenes exhibit optimal flexibility when compared with that of M2C, M2CF2, and M2C(OH)2. Additionally, Hf2CT2 exhibits optimal tensile performance under uniaxial or biaxial tension when compared to that of Ti2CT2 and Zr2CT2. The Young’s modulus, in-plane stiffness, and Poisson’s ratio of MXenes with different surface functionalization increase in a sequence corresponding to OH < F < O. Furthermore, the effects of vacancy on the mechanical properties of MXenes are further explored and indicate that vacancy can significantly weaken the tensile properties of MXenes that are considered. Moreover, vacancy also results in a certain anisotropy of stress along armchair and zigzag directions even under the biaxial tension condition.

Key words: MXenes, Mechanical properties, Vacancy, First-principles study