Effect of Compressive Prestrain on the Anti-Pressure and Anti-Wear Performance of Monolayer MoS2: A Molecular Dynamics Study

Abstract

The effects of in-plane prestrain on the anti-pressure and anti-wear performance of monolayer MoS2 have been investigated by molecular dynamics simulation. The results show that monolayer MoS2 observably improves the load bearing capacity of Pt substrate. The friction reduction effect depends on the deformation degree of monolayer MoS2. The anti-pressure performance of monolayer MoS2 and Pt substrate is enhanced by around 55.02% when compressive prestrain increases by 4.03% and the anti-wear performance is notably improved as well. The improved capacities for resisting the in-plane tensile and out-of-plane compressive deformation are responsible for the outstanding lubrication mechanism of monolayer MoS2. This study provides guidelines for optimizing the anti-pressure and anti-wear performance of MoS2 and other two-dimension materials which are subjected to the in-plane prestrain.

A molecular dynamics study on the tribological behavior of molybdenum disulfide with grain boundary defects during scratching processes

“…3(c). For the pristine zigzag-oriented SL-MoS2, the breaking loads of indentation and scratching process are respectively 106.6 and 94.4 nN, which are close to the previous works [30,50]. Compared with the pristine MoS2, the critical breaking loads for indentation on M-51 and S-51 models decrease by 19.37% and 27.12%, respectively.…”

“…The intra-layer interactions within MoS2 were described by the REBO potential [47,48], which has [30,50]. For Mo-Pt, S-Pt, and C-Pt interactions, the LJ parameters could be found in Table S1 in ESM [30]. Before indentation process, the whole system was well relaxed for 40 ps at 300 K. For the indentation course, the diamond tip was placed right above the GB of bicrystal MoS2 and moved vertically to the GBs.…”

“…Researches show that the pristine SL-MoS2 which is supported on a substrate can effectively reduce the friction [30,50]. To investigate the tribological behavior and wear mechanism of MoS2 with GB defects, the diamond tip has been used to scratch each GB defects-containing SL-MoS2.…”

“…Compared with monolayer graphene, the SL-MoS2 shows higher bending stiffness owing to the larger thickness and the angular and pairwise interactions between Mo and S atoms [9]. The SL-MoS2 presents an advantage over graphene on resisting against puckering owing to its bending modulus is about 7 times higher than graphene [30]. In addition, Yang et al [58] observed the controllable friction of SL-MoS2 on different substrates and found that greater adhesion between substrate and SL-MoS2 film resulting in higher friction force, which was consistent with the results in this work.…”

Concurrent Multiscale Simulations of Rough Lubricated Contact of Aluminum Single Crystal

“…They revealed the breakdown of continuum models, and intrigued new investigations for a number of contacting problems at the nanoscale, which are still open for in-depth analyses. Over the last 40 years, the molecular dynamics (MD) simulations were widely used to explore the mechanisms of contact, friction, wear and lubrication at the nanoscale for various materials [8][9][10][11][12]. As a complement to conventional experiments, MD simulation can produce some detailed observations which cannot be obtained by experimental instruments.…”