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Temperature Dependent Failure of Atomically Thin MoTe2. (arXiv:2306.14733v2 [cond-mat.mtrl-sci] UPDATED)

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In this study, we systematically investigated the mechanical responses of
monolayer molybdenum ditelluride (MoTe2) using molecular dynamics simulations.
The tensile behavior of trigonal prismatic phase (2H phase) MoTe2 under
uniaxial strain was simulated in the armchair and zigzag direction. We also
investigated the crack formation and propagation in both armchair and zigzag
directions at 10K and 300K to understand the fracture behavior of monolayer
MoTe2 at different temperatures. The crack simulations show clean cleavage for
the armchair direction, and the cracks were numerous and scattered in the case
of the zigzag direction. Finally, we investigated the effect of temperature on
Young's modulus and fracture stress of monolayer MoTe2. The results show that
at a strain rate of 10^-4 ps^-1, the fracture strength of 2H-MoTe2 in the
armchair and zigzag direction at 10K is 16.33 GPa (11.43 N/m) and 13.71429 GPa
(9.46 N/m) under a 24% and 18% fracture strain, respectively. The fracture
strength of 2H-MoTe2 in the armchair and zigzag direction at 600K is 10.81 GPa
(7.56 N/m) and 10.13 GPa (7.09 N/m) under a 12.5% and 12.47% fracture strain,
respectively.

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