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Fig. 6.

The stress distribution, deformation and fracture process of the h-BN sheet
with a crack length ratio of 0.05 L along the zz direction (T = 1 K; Strain rate = 1
×109 s-1)
Fig. 7. The stress distribution, deformation and fracture process of the h-BN sheet
with a crack length ratio of 0.05 L along the zz direction (T = 1500 K; Strain rate =
1 × 109 s-1)
the crack. The first B-N bond breaking occurs near the crack. Defects were formed
in the atomic rings at the tip of the crack. As shown in Fig. 6(d), these defects
appeared along several particular directions, i.e. about 450 with the tensile direction.
Then, the side edge of the crack was damaged, and final fracture occurred suddenly
at the strain of 15.3%. As shown in Fig. 7, a similar frac ture process was also found
for the system under a high temperature of 1500 K. It indicated that brittle fracture
was the main feature for the h-BN sheets with cracks under either a low temperature
or a high temperature. However, the stress distribution level in the h-BN surface was
much lower than that in the h-BN surface under the temperature of 1 K. The
influence of high temperature on the crack is formed at the initial tensile process.
The B-N bonds show a larger fluctuation at T = 1500 K, which led to some B-N
bonds reach the critical bond length fast during the stretch process. The atomic
configurations of the same h-BN sheet during the tensile process (T = 300 K) with a
strain rate of 5 × 108 s-1 and5 ×1011 s-1 are also shown in Fig. S8. The damage of the
atomic rings around the crack occurred earlier at the lower strain rate (5 × 108 s-1)
than that at the higher strain rate (5 × 1011 s-1), because the lower strain rate provide
more responding time to the h-BN sheet to reach equilibrium and damage of the
atomic structure occurred during the equilibrium process. In addition, for the low
strain rate (5 × 108 s-1), the final fracture occurred at the crack. For the high strain
rate (5 × 1011 s-1), stress concentration distributed not only at the crack tip but also
at the area away from the crack. Then, multi-site damages occurred on the whole h
BN sheet. It was believed that the high strain rate made the sheet undergo high-
energy density, which would lead to the amorphization at multi-sites. Thus, multi-
site damage was the main fracture feature under this circumstance.

4. Conclusions
In summary, the mechanical performance and failure behavior of h-BN sheets with
nano-cracks were studied in this work using MD methods. Results showed that the
Young’s modulus and fracture strength of h-BN sheets dropped with the increase of
the crack size. When the crack length was 0.05 L (am) and 0.025 (zz), the fracture
strength has dropped to 70% that of the pristine h-BN sheets. Rising temperature
reduces the mechanical properties of the pristine h-BN sheets obviously. However,
for the h-BN sheets with cracks, the fracture strength and strain was not so sensitive
to the temperature when T < 1000 K. Large strain rate increases the fracture strength
and fracture strain. When the strain rate=1 ×1010 s-1, the fracture strength and
fracture strain increase obviously and a hardening process happens in the tensile
process. The information obtained in this work would be useful for estimating the
mechanical performance and failure behavior of h-BN sheets in future application.
Acknowledgements
This work was supported by the National Natural Science Foundation of China
(Grant No. 11404192 and 11605106), the Shandong Province Special Grant for
High-Level Overseas Talents (Grant No.tshw20120745), the Research Award Fund
for Outstanding Young and Middle-aged Scientists of Shandong Province, China
(Grant No. BS2014CL002), the Key Research and Development Project of
Shandong Province, China (Grant No. 2015GSF120002), the Natural Science
Foundation of Shandong province, China (Grant No.ZR2014YL003), the Science
and Technology Activities Foundation of China for Returned Personnel and the
research fund of Shandong Academy of Sciences (Grant No. 2015QN003 and
2017QN001).

Appendix A. Supplementary material


Supplementary data associated with this article can be found, in the online version,
at http://dx.doi.org/10.1016/j.commatsci.2017.09.011.

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