Phase-dependent mechanical properties of two-dimensional silica films: A molecular dynamics study

J Zhang, COMPUTATIONAL MATERIALS SCIENCE, 142, 7-13 (2018).

DOI: 10.1016/j.commatsci.2017.10.005

The recently discovered two-dimensional (2D) silica films can be grown in both crystalline phase and vitreous phase. Using molecular dynamics simulations, we show that these two phases of 2D silica possess vastly different mechanical properties. It is shown that the Young's modulus of crystalline 2D silica is 54% greater than that of its vitreous counterpart. The vitreous 2D silica fails via the ductile fracture with serrated stress-strain curves, while its crystalline counterpart exhibits the abrupt brittle rupture. Both the fracture strength and fracture strain of crystalline 2D silica are significantly larger than those of its vitreous counterpart. Fracture mechanics theory is utilized to give some explanations to the different fracture properties of these two phases. Moreover, 2D silica mixed by crystalline phase and vitreous phase is also studied. Owing to the different mechanical properties of crystalline and vitreous phases, the elastic and fracture properties of this mixed-phase 2D silica are strongly dependent on its crystallinity. Specifically, we find that the Young's modulus of the mixed-phase 2D silica, ranging between the values of its crystalline and vitreous counterparts, increases as the degree of crystallinity increases. Meanwhile, with the increase of the degree of crystallinity the fracture strain of the mixed-phase 2D silica is found to decrease, making its value smaller than that of the purely crystalline and vitreous 2D silica. (C) 2017 Elsevier B.V. All rights reserved.

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