Single-layer
MoS2 (SLMoS2) nanosheets promise potential applications
in flexible electronic and optoelectronic nanodevices for which the
mechanical stability is crucial. However, the measured fracture strength
is extremely dispersive, which might be due to the random crack configuration.
In this work, molecular dynamics (MD) simulations are conducted to
investigate the propagation of nanocracks in SLMoS2 nanosheets
and the fracture mechanism at atomic scale, and the modified Griffith
criterion developed by Yin et al. is adopted to fit the dependence
of fracture stress on the initial crack length. Moreover, the fracture
stress is highly dependent on the initial crack configuration, crack
length, and crack angle. The energy release rate (G
S) decreases with increasing initial crack length, crack
angle, and temperature but is not sensitive to strain rate. The average
propagation velocity of cracks (V̅) is substantially
reduced with increasing initial crack length and crack angle but is
almost independent of temperature and strain rate. The V̅ at lower G
S is well predicted by linear
elastodynamic theory but approaches 66% Rayleigh-wave speed at a higher G
S of >5.78 J/m2. It is also found
that fracture is preferred along the zigzag direction of SLMoS2 nanosheets. The results provide us a clear understanding
on the dispersive data of measured fracture strength of SLMoS2 nanosheets.