Nontrivial tensile behavior of rutile TiO2 nanowires: a molecular dynamics study

MA Mostaan and J Davoodi and H Alizadeh and M Yarifard, EUROPEAN PHYSICAL JOURNAL B, 91, 260 (2018).

DOI: 10.1140/epjb/e2018-90330-3

In this paper, we study the tensile behavior of cylindrical rutile TiO2 nanowires, employing molecular dynamics (MD) simulation technique. The third-generation charge optimized many-body (COMB3) has been used for interatomic potential modeling. The influence of temperature and nanowire diameter on Young's modulus is investigated. Our simulations exhibit the anisotropic behavior of Young's modulus as a function of diameter for different crystallographic orientations. Although our results are in good accord with the existing results in 1 0 0 direction, Young's modulus adds up monotonically with increasing the cross-sectional diameter of nanowire in 0 0 1 direction. It is found that Young's modulus of the nanowires are lower (higher) than the bulk value for 0 0 1 (1 0 0) direction. Furthermore, simulation results also indicate that Young's modulus of rutile TiO2 nanowire increases as a function of temperature for a given diameter, unexpectedly. The obtained results may be useful in the field of nanotechnology for optimizing mechanical performance to gain specific applications.

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