Engineered Defects to Modulate Fracture Strength of Single Layer MoS2: An Atomistic Study

Abstract

We use classical molecular dynamics (MD) simulations to investigate the mechanical properties of pre-cracked, nano-porous single layer MoS2 (SLMoS2) and the effect of interactions between cracks and pores. We found that the failure of pre-cracked and nano-porous SLMoS2 is dominated by brittle type fracture. Bonds in armchair direction show a stronger resistance to crack propagation compared to the zigzag direction. We compared the brittle failure of Griffith prediction with the MD fracture strength and toughness and found substantial differences that limit the applicability of Griffith criterion for SLMoS2 in case of nano-cracks and pores. Next, we demonstrate that the mechanical properties of pre-cracked SLMoS2 can be enhanced via symmetrically placed pores and auxiliary cracks around a central crack and position of such arrangements can be optimized for maximum enhancement of strengths. Such a study would help towards strain engineering based advanced designing of SLMoS2 and other similar Transition Metal Dichalcogenides.

arXiv commentAll authors contributed equally

References in corpus (3)

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• Parametrization of Stillinger-Weber Potential Based on Valence Force Field Model: Application to Single-Layer MoS2 and Black Phosphorus
• Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study

Cited by in corpus (4)

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